@text TITLE: Structural Analysis of Human Protein Tyrosine Phosphatase 1B. CONTENTS: Introduction Kinemage 1 - Secondary structure of Protein Tyrosine Phosphatase 1B (PTP1B) Kinemage 2 - Overall view of free and substrate-bound PTP1B Kinemage 3 - Substrate-induced conformational change in the catalytic cleft of PTP1B Reference INTRODUCTION Protein tyrosine phosphorylation is a key feature in regulation of many fundamental cellular and physiological processes including growth factors and hormones signal transductions, oncogenesis, immune response, cell growth and differentiation (1). Protein Tyrosine Kinases (PTKs) is a family of enzymes responsible for phosphorylating tyrosine residues in proteins and their actions are counteracted by another family of enzymes called Protein Tyrosine Phosphatases (PTPs) which, as their name imply, possess the activity for specifically dephosphorylating phosphotyrosyl residues. Hence, proper functioning of the cell depends heavily on the balance between activities of PTKs and PTPs. All PTPs possess a homologous catalytic domain characterized by the active site consensus sequence (I/V)HCXAGXGR(S/T)G (P-site) and the 3-amino acid sequence motif containing an invariant Trp, a highly conserved Pro and an invariant Asp (WPD motif, see kinemage 2 and 3) (1). PTP1B was the first PTP to be purified to homogeneity and sequenced (2). The cDNA clone revealed that full-length PTP1B consists of 435 residues and predicts a protein of size ~50KDa. The catalytic domain of this cytosolic PTP is within residues 40 to 276 and the P-site extends from position 213 to 223 and the WPD-motif corresponds to residues 179-181. Recently, the crystal structure of the truncated form of human PTP1B has been solved by D. Barford, A.J. Flint and N.K.Tonks of Cold Spring Harbor Laboratory (3). The protein analyzed consisted of 321 amino acid residues with portion of the carboxyl terminal non-catalytic segment trimmed away. The protein was expressed in E. Coli. Furthermore, in order to understand the interaction between the enzyme and substrate, the authors also solved the crystal structure of tungstate-complexed human PTP1B. Since tungstate binds tightly to and inhibits PTP1B activity, it is assumed that it functions as an analog of phosphate. The structure provided valuable information for understanding the mechanism of catalysis and the specificity of substrate recognition for human PTP1B. KINEMAGE 1 Secondary structure of human PTP1B. The 321 residues form of PTP1B is a single domain protein with polypeptide chain organized into eight alpha-helices and twelve beta strands connected by intervening loops. Ten of the twelve beta strands arranged into a mixed beta sheet with a highly twisted conformation (see View 2) spanning the entire length of the molecule. Loop 15 (L15) connecting beta-12 (b12) and alpha-4 (a4) corresponds to the P-site and the invariant catalytic Cys215 is located at the carboxyl end of L15 (helices, strands and loops designations in ref. 3 are followed). The invariant Arg221 and Gln262 which are believed to be essential in substrate stabilization are also shown in the kinemage. Site-directed mutagenesis studies have shown that the two residues are functionally important. Arg221 and Gln262 are situated on a4 and L17 respectively. KINEMAGE 2 Overall view of free and tungstate-bound PTP1B. The active site of PTP1B is seen as a cleft on the surface of the molecule (View 1 &2). The P-site (His214 to Arg221)lines the bottom of the cleft with the catalytic Cys215 positions at the base of the active site. Cys215 has been shown to function as a catalytic nucleophile which form a covalent phosphocysteine intermediate during catalysis. The position of Cys215, consistent with its role, permits it to form equivalent contacts to two tungstate oxygen atoms (View 3). In addition, the close proximity of Arg221 to Cys215 (3.0 A apart) suggests that the sidechains of the two residues may interact either through a H-bond or salt bridge. The structure also indicates that Gln262 (on loop 17) interacts with two tungstate oxygen atoms by H-bonds; and it undergoes the most motion following the binding of tungstate. KINEMAGE 3 This kinemage shows all the residues lining the catalytic cleft. They include residues Arg45 to Asp48, Glu115 to Lys120, Trp179 to Gly183 (WPD motif), His214 to Arg221 (P-site), Gln262 to Gln 266. Sidechains of all these residues are shown in the kinemage. Four of the residues forming the P-site (Gly218 to Arg221) occur within a GXGXXG motif which is also found in many other phosphate binding proteins such as dehydrogenase and protein kinases. The first G of the motif adopts a lefthanded conformation resulting a sharp turn in the P-site. Such arrangement facilitates close packing of residues on the P-site with the substrate. At the active site, the tungstate ion is stabilized at an optimal position by forming H-bonds with sidechains of Arg221 and Gln262 and the mainchain N atoms of Ser216, Ile219 and Gly220. Tungstate binding induced only subtle conformational changes. The most noticeable motions being the movement of Cys215, Arg221 and Gln262 sidechains toward the tungstate ion by 2.0, 1.5 and 3.0 A respectively. Note that the WPD motif undergoes very slight motion following tungstate binding. This is in sharp contrast to the Yersinia PTP which crystal structure has recently been solved by J. Dixon's group in the University of Michigan (4). Although the secondary structures of PTP1B and Yersinia PTP are very similar, unlike PTP1B, substrate binding induced a very prominent conformational change (moves by ~7A) in the Yersinia PTP. In fact, the WPD motif of Yersinia PTP closes over the bound substrate shielding it from bulk solvent. The structure of the catalytic cleft reveals some interesting features which provide the protein with its specific enzymatic capacity for phosphotyrosine. Studies have shown that PTP1B displayed preference for phosphotyrosine residues flanked by multiple acidic residues, such preference may result from the high density of basic residues located on the enzyme surface surrounding the active site. In addition, it is well documented that PTP1B acts specifically on tyrosyl phosphorylated proteins and it is unable to dephosphorylate proteins phosphorylated on serine and threonine residues. Such specificity is possibly due to the depth of the catalytic cleft. As mentioned earlier in Kinemage 2, the catalytic Cys215 is situated on the bottom of the cleft, therefore smaller phosphoserine and phosphothreonine sidechains may not be able to reach the catalytic site. REFERENCE 1. Fischer EH, Charbonneau H, Tonks NK. (1991) Protein tyrosine phosphatases: A diverse family of intracellular and transmembrane enzymes. Science 253, 401. 2. Tonks NK, Diltz CD and Fischer EH. (1988) Characterization of the major protein tyrosine phosphatases of human placenta. J. Biol. Chem. 263,6731. 3.Barford D, Flint AJ, Tonks NK. (1994) Crystal Structure of Human Protein Tyrosine Phosphatase 1B. Science 263,1397. 4. Schubert HL, Fauman EB, Stuckey JA, Dixon JE, Saper MA. (1995) A ligand-induced conformational change in the Yersinia protein tyrosine phosphatase. Protein Science, 4, 1904. Coordinates are obtained from Brookhaven Data Bank files 2hnp and 2hnq Kinemage prepared by Anthony T. Cheung (5/5/96) @kinemage 1 @caption Secondary strucutre of human PTP1B. beta strands, alpha helices, and connecting loops are shown in red, cyan and yellow respectively. The catalytic C215 (blue) is located on L15 which joins b12 and a4. View 2 is viewed onto the edge of the 10-strand mixed beta sheet which is approximately perpendicular to View 1. 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68.823, 13.861, 4.934 { ca trp 16 } 65.173, 14.810, 5.694 @vectorlist {h2} color= white { ca trp 16 } P 65.173, 14.810, 5.694 { ca ala 17 } 63.565, 12.814, 2.890 { ca ala 18 } 65.748, 9.862, 3.867 { ca ile 19 } 64.840, 10.210, 7.562 { ca tyr 20 } 61.162, 10.279, 6.666 { ca gln 21 } 61.698, 7.358, 4.276 { ca asp 22 } 62.970, 5.172, 7.113 { ca ile 23 } 60.185, 6.295, 9.467 { ca arg 24 } 57.565, 5.301, 6.867 { ca his 25 } 59.430, 1.985, 6.649 { ca glu 26 } 59.560, 1.467, 10.423 { ca ala 27 } 55.879, 2.389, 10.813 @vectorlist {c2} color= white { ca ala 27 } P 55.879, 2.389, 10.813 { ca ser 28 } 53.447, -0.164, 12.245 { ca asp 29 } 50.994, -1.943, 9.952 { ca phe 30 } 47.754, -3.332, 11.382 { ca pro 31 } 44.360, -4.554, 10.023 { ca cys 32 } 41.562, -2.262, 8.827 @vectorlist {h3} color= white { ca cys 32 } P 41.562, -2.262, 8.827 { ca arg 33 } 38.975, -4.962, 7.971 { ca val 34 } 35.922, -3.015, 9.190 { ca ala 35 } 36.940, 0.108, 7.246 { ca lys 36 } 37.316, -1.949, 4.080 @vectorlist {c3} color= white { ca lys 36 } P 37.316, -1.949, 4.080 { ca leu 37 } 33.864, -3.488, 4.467 { ca pro 38 } 31.668, -2.575, 1.474 { ca lys 39 } 28.935, -1.219, 3.750 { ca asn 40 } 31.454, 1.412, 4.887 { ca lys 41 } 32.762, 2.538, 1.499 { ca asn 42 } 30.729, 5.756, 1.683 { ca arg 43 } 31.898, 6.421, 5.234 { ca asn 44 } 35.432, 7.076, 4.018 { ca arg 45 } 36.841, 10.173, 2.388 { ca tyr 46 } 40.041, 8.593, 1.035 { ca arg 47 } 41.068, 5.209, -0.314 { ca asp 48 } 44.457, 5.198, 1.398 { ca val 49 } 43.596, 6.563, 4.883 { ca ser 50 } 41.919, 4.045, 7.202 { ca pro 51 } 41.601, 3.483, 10.966 { ca phe 52 } 43.290, 0.304, 12.251 { ca asp 53 } 40.681, -2.054, 13.659 { ca his 54 } 42.522, -2.210, 16.959 { ca ser 55 } 42.231, 1.528, 17.561 { ca arg 56 } 39.223, 2.722, 15.564 @vectorlist {s1} color= white { ca arg 56 } P 39.223, 2.722, 15.564 { ca ile 57 } 36.531, 4.604, 17.531 { ca lys 58 } 33.254, 2.640, 17.571 @vectorlist {c4} color= white { ca lys 58 } P 33.254, 2.640, 17.571 { ca leu 59 } 29.973, 4.551, 17.369 { ca his 60 } 27.468, 3.531, 20.038 { ca gln 61 } 24.862, 2.646, 17.454 { ca glu 62 } 23.605, -0.917, 17.071 { ca asp 63 } 23.283, -0.103, 13.368 { ca asn 64 } 26.784, 0.461, 11.954 { ca asp 65 } 29.503, 1.523, 14.390 { ca tyr 66 } 31.898, 2.700, 11.703 { ca ile 67 } 33.409, 6.168, 11.678 @vectorlist {s2} color= white { ca ile 67 } P 33.409, 6.168, 11.678 { ca asn 68 } 36.852, 6.783, 10.209 { ca ala 69 } 38.549, 7.792, 13.484 { ca ser 70 } 41.351, 6.464, 15.662 { ca leu 71 } 42.112, 6.887, 19.349 { ca ile 72 } 45.758, 7.669, 20.045 { ca lys 73 } 46.498, 6.919, 23.698 { ca met 74 } 49.895, 8.295, 24.673 { ca glu 75 } 50.463, 6.574, 28.039 @vectorlist {c5} color= white { ca glu 75 } P 50.463, 6.574, 28.039 { ca glu 76 } 53.708, 8.332, 29.014 { ca ala 77 } 52.438, 11.860, 28.298 { ca gln 78 } 49.063, 10.789, 29.603 @vectorlist {s3} color= white { ca gln 78 } P 49.063, 10.789, 29.603 { ca arg 79 } 47.246, 12.344, 26.666 { ca ser 80 } 44.738, 10.916, 24.172 { ca tyr 81 } 43.552, 12.327, 20.866 { ca ile 82 } 41.030, 11.144, 18.327 { ca leu 83 } 42.263, 11.656, 14.779 { ca thr 84 } 39.609, 11.716, 12.084 { ca gln 85 } 38.875, 12.648, 8.454 { ca gly 86 } 36.857, 15.775, 7.697 @vectorlist {c6} color= white { ca gly 86 } P 36.857, 15.775, 7.697 { ca pro 87 } 33.234, 14.595, 7.929 { ca leu 88 } 31.527, 13.742, 4.636 { ca pro 89 } 28.101, 15.103, 3.579 { ca asn 90 } 26.749, 11.804, 4.871 { ca thr 91 } 28.815, 11.533, 8.067 @vectorlist {h4} color= white { ca thr 91 } P 28.815, 11.533, 8.067 { ca cys 92 } 28.467, 14.848, 9.939 { ca gly 93 } 25.890, 13.218, 12.199 { ca his 94 } 28.281, 10.365, 12.956 { ca phe 95 } 31.028, 12.899, 13.654 { ca trp 96 } 28.826, 14.567, 16.234 { ca glu 97 } 27.595, 11.261, 17.670 { ca met 98 } 31.248, 10.326, 18.268 { ca val 99 } 32.025, 13.712, 19.781 { ca trp 100 } 29.100, 13.284, 22.171 { ca glu 101 } 29.820, 9.651, 23.047 { ca gln 102 } 33.562, 10.173, 23.564 { ca lys 103 } 32.699, 13.199, 25.697 @vectorlist {c7} color= white { ca lys 103 } P 32.699, 13.199, 25.697 { ca ser 104 } 34.985, 15.452, 23.710 { ca arg 105 } 35.255, 19.120, 24.624 { ca gly 106 } 37.325, 20.484, 21.793 @vectorlist {s4} color= white { ca gly 106 } P 37.325, 20.484, 21.793 { ca val 107 } 37.400, 19.864, 18.064 { ca val 108 } 40.514, 20.828, 16.107 { ca met 109 } 40.124, 21.622, 12.411 @vectorlist {c8} color= white { ca met 109 } P 40.124, 21.622, 12.411 { ca leu 110 } 43.453, 22.170, 10.706 { ca asn 111 } 41.979, 22.716, 7.256 { ca arg 112 } 39.695, 25.073, 5.354 { ca val 113 } 36.482, 23.591, 3.910 { ca met 114 } 37.877, 24.492, 0.499 @vectorlist {s5} color= white { ca met 114 } P 37.877, 24.492, 0.499 { ca glu 115 } 41.596, 24.377, -0.253 { ca lys 116 } 43.126, 24.417, -3.723 @vectorlist {c9} color= white { ca lys 116 } P 43.126, 24.417, -3.723 { ca gly 117 } 39.703, 24.974, -5.246 { ca ser 118 } 38.300, 21.732, -3.854 @vectorlist {s6} color= white { ca ser 118 } P 38.300, 21.732, -3.854 { ca leu 119 } 36.117, 20.916, -0.871 { ca lys 120 } 38.362, 19.068, 1.548 @vectorlist {c10} color= white { ca lys 120 } P 38.362, 19.068, 1.548 { ca cys 121 } 35.634, 18.756, 4.192 { ca ala 122 } 31.924, 19.321, 4.931 { ca gln 123 } 30.357, 22.371, 6.564 { ca tyr 124 } 29.474, 20.271, 9.585 { ca trp 125 } 28.927, 23.193, 11.972 { ca pro 126 } 26.581, 26.234, 11.791 { ca gln 127 } 27.829, 29.607, 10.543 { ca lys 128 } 24.885, 31.775, 11.609 { ca glu 129 } 23.711, 31.311, 15.204 { ca glu 130 } 20.150, 32.028, 14.041 { ca lys 131 } 20.169, 28.767, 12.071 { ca glu 132 } 21.116, 25.614, 13.979 { ca met 133 } 21.845, 22.208, 12.504 @vectorlist {s7} color= white { ca met 133 } P 21.845, 22.208, 12.504 { ca ile 134 } 19.926, 19.048, 13.345 { ca phe 135 } 21.437, 15.717, 12.476 { ca glu 136 } 18.343, 13.563, 11.974 @vectorlist {c11} color= white { ca glu 136 } P 18.343, 13.563, 11.974 { ca asp 137 } 20.127, 10.221, 11.825 { ca thr 138 } 22.066, 10.600, 15.064 { ca asn 139 } 19.333, 12.726, 16.672 @vectorlist {s8} color= white { ca asn 139 } P 19.333, 12.726, 16.672 { ca leu 140 } 21.660, 15.561, 17.730 { ca lys 141 } 21.250, 19.335, 17.399 { ca leu 142 } 24.169, 21.777, 17.022 { ca thr 143 } 24.137, 25.553, 17.633 @vectorlist {c12} color= white { ca thr 143 } P 24.137, 25.553, 17.633 { ca leu 144 } 26.662, 28.367, 17.125 { ca ile 145 } 26.906, 30.312, 20.371 { ca ser 146 } 29.781, 32.541, 19.331 { ca glu 147 } 33.006, 32.670, 17.362 @vectorlist {s9} color= white { ca glu 147 } P 33.006, 32.670, 17.362 { ca asp 148 } 36.160, 34.774, 17.463 { ca ile 149 } 37.765, 35.258, 14.069 { ca lys 150 } 41.468, 36.064, 14.266 { ca ser 151 } 44.340, 36.367, 11.796 @vectorlist {c13} color= white { ca ser 151 } P 44.340, 36.367, 11.796 { ca tyr 152 } 45.547, 32.745, 11.770 { ca tyr 153 } 42.674, 30.904, 13.520 @vectorlist {s10} color= white { ca tyr 153 } P 42.674, 30.904, 13.520 { ca thr 154 } 39.058, 31.061, 14.766 { ca val 155 } 37.505, 29.783, 17.982 { ca arg 156 } 33.836, 28.855, 17.989 { ca gln 157 } 31.687, 28.107, 20.990 { ca leu 158 } 29.109, 25.595, 19.818 { ca glu 159 } 26.431, 23.868, 21.851 { ca leu 160 } 25.737, 20.228, 21.078 { ca glu 161 } 22.408, 18.954, 22.389 { ca asn 162 } 21.489, 15.284, 22.603 { ca leu 163 } 17.931, 15.474, 21.290 @vectorlist {c14} color= white { ca leu 163 } P 17.931, 15.474, 21.290 { ca thr 164 } 17.194, 12.029, 22.702 { ca thr 165 } 17.757, 13.106, 26.304 { ca gln 166 } 17.698, 16.884, 25.885 { ca glu 167 } 21.153, 17.031, 27.501 { ca thr 168 } 23.299, 19.965, 26.364 @vectorlist {s11} color= white { ca thr 168 } P 23.299, 19.965, 26.364 { ca arg 169 } 27.084, 20.220, 26.053 { ca glu 170 } 29.446, 23.080, 25.246 { ca ile 171 } 31.905, 22.112, 22.532 { ca leu 172 } 34.750, 24.394, 21.480 { ca his 173 } 35.839, 24.441, 17.844 { ca phe 174 } 39.440, 25.531, 17.232 { ca his 175 } 39.817, 26.200, 13.521 { ca tyr 176 } 43.318, 26.766, 12.166 { ca thr 177 } 42.673, 28.860, 9.060 @vectorlist {c15} color= white { ca thr 177 } P 42.673, 28.860, 9.060 { ca thr 178 } 46.165, 29.763, 7.800 { ca trp 179 } 48.014, 26.560, 6.874 { ca pro 180 } 49.597, 27.052, 3.386 { ca asp 181 } 48.095, 25.829, 0.110 { ca phe 182 } 51.289, 23.852, -0.594 { ca gly 183 } 54.268, 23.222, 1.635 { ca val 184 } 54.363, 23.720, 5.394 { ca pro 185 } 54.160, 26.973, 7.443 { ca glu 186 } 57.179, 29.290, 7.166 { ca ser 187 } 57.385, 29.551, 10.953 { ca pro 188 } 55.944, 27.593, 13.936 { ca ala 189 } 54.910, 30.746, 15.831 @vectorlist {h5} color= white { ca ala 189 } P 54.910, 30.746, 15.831 { ca ser 190 } 51.237, 30.631, 14.808 { ca phe 191 } 50.856, 26.838, 15.062 { ca leu 192 } 52.353, 26.719, 18.559 { ca asn 193 } 50.331, 29.758, 19.503 { ca phe 194 } 47.283, 27.901, 18.201 { ca leu 195 } 48.283, 24.741, 20.116 { ca phe 196 } 48.595, 26.818, 23.238 { ca lys 197 } 45.169, 28.304, 22.642 { ca val 198 } 43.806, 24.758, 22.410 { ca arg 199 } 45.596, 23.784, 25.622 { ca glu 200 } 44.410, 26.794, 27.630 { ca ser 201 } 40.759, 25.904, 27.049 { ca gly 202 } 41.096, 22.599, 28.892 @vectorlist {c16} color= white { ca gly 202 } P 41.096, 22.599, 28.892 { ca ser 203 } 40.107, 20.791, 25.710 { ca leu 204 } 43.282, 18.702, 26.017 { ca ser 205 } 43.031, 18.229, 29.793 { ca pro 206 } 42.339, 14.737, 31.340 { ca glu 207 } 39.012, 15.852, 32.804 { ca his 208 } 37.505, 15.462, 29.305 { ca gly 209 } 37.225, 12.868, 26.564 { ca pro 210 } 39.967, 12.900, 23.880 { ca val 211 } 40.065, 15.940, 21.591 @vectorlist {s12} color= white { ca val 211 } P 40.065, 15.940, 21.591 { ca val 212 } 38.833, 15.221, 18.074 { ca val 213 } 41.457, 16.438, 15.605 { ca his 214 } 41.059, 16.506, 11.819 { ca cys 215 } 42.187, 18.019, 8.511 @vectorlist {c17} color= white { ca cys 215 } P 42.187, 18.019, 8.511 { ca ser 216 } 41.047, 16.300, 5.310 { ca ala 217 } 42.221, 12.739, 6.125 { ca gly 218 } 43.190, 13.756, 9.659 { ca ile 219 } 46.805, 12.511, 9.496 @vectorlist {h6} color= white { ca ile 219 } P 46.805, 12.511, 9.496 { ca gly 220 } 49.185, 15.030, 7.958 { ca arg 221 } 48.489, 18.249, 9.840 { ca ser 222 } 46.500, 16.454, 12.563 { ca gly 223 } 49.551, 14.265, 13.095 { ca thr 224 } 51.713, 17.363, 13.352 { ca phe 225 } 49.450, 18.913, 16.007 { ca cys 226 } 49.531, 15.775, 18.174 { ca leu 227 } 53.255, 15.176, 17.713 { ca ala 228 } 54.225, 18.736, 18.634 { ca asp 229 } 51.870, 18.590, 21.630 { ca thr 230 } 52.985, 15.218, 23.024 { ca cys 231 } 56.723, 15.911, 22.578 { ca leu 232 } 56.323, 19.223, 24.382 { ca leu 233 } 54.316, 17.584, 27.171 { ca leu 234 } 56.968, 14.893, 27.535 { ca met 235 } 59.786, 17.474, 27.706 { ca asp 236 } 57.814, 18.853, 30.665 { ca lys 237 } 57.376, 15.610, 32.636 { ca arg 238 } 60.991, 14.576, 32.258 @vectorlist {c18} color= white { ca arg 238 } P 60.991, 14.576, 32.258 { ca lys 239 } 62.069, 18.231, 31.960 { ca asp 240 } 64.787, 16.756, 29.760 { ca pro 241 } 64.483, 17.527, 26.045 { ca ser 242 } 67.427, 15.180, 25.612 { ca ser 243 } 65.318, 12.074, 26.052 { ca val 244 } 62.271, 13.208, 24.090 { ca asp 245 } 62.848, 11.769, 20.604 { ca ile 246 } 60.507, 13.134, 17.906 @vectorlist {h7} color= white { ca ile 246 } P 60.507, 13.134, 17.906 { ca lys 247 } 61.023, 10.099, 15.659 { ca lys 248 } 60.337, 7.595, 18.455 { ca val 249 } 57.240, 9.525, 19.580 { ca leu 250 } 55.954, 9.635, 15.971 { ca leu 251 } 56.422, 5.916, 15.520 { ca glu 252 } 54.602, 5.423, 18.826 { ca met 253 } 51.628, 7.404, 17.521 { ca arg 254 } 51.728, 5.559, 14.205 { ca lys 255 } 50.831, 2.346, 16.061 @vectorlist {c19} color= white { ca lys 255 } P 50.831, 2.346, 16.061 { ca phe 256 } 47.446, 4.014, 16.520 { ca arg 257 } 46.790, 5.593, 13.130 { ca met 258 } 48.445, 5.562, 9.729 { ca gly 259 } 50.073, 8.415, 7.905 { ca leu 260 } 50.518, 10.817, 10.793 { ca ile 261 } 52.801, 13.355, 9.004 { ca gln 262 } 52.725, 12.668, 5.270 { ca thr 263 } 55.744, 14.555, 3.959 { ca ala 264 } 59.350, 14.845, 5.151 @vectorlist {h8} color= white { ca ala 264 } P 59.350, 14.845, 5.151 { ca asp 265 } 58.634, 18.562, 4.702 { ca gln 266 } 56.077, 18.318, 7.521 { ca leu 267 } 58.468, 16.208, 9.629 { ca arg 268 } 61.046, 19.022, 9.572 { ca phe 269 } 58.296, 21.403, 10.612 { ca ser 270 } 57.324, 19.228, 13.567 { ca tyr 271 } 60.978, 19.515, 14.647 { ca leu 272 } 60.758, 23.288, 14.224 { ca ala 273 } 57.547, 23.602, 16.224 { ca val 274 } 58.742, 21.337, 19.055 { ca ile 275 } 62.181, 23.001, 19.221 { ca glu 276 } 60.565, 26.463, 19.140 { ca gly 277 } 57.866, 25.578, 21.665 { ca ala 278 } 60.465, 24.160, 24.037 { ca lys 279 } 61.851, 27.696, 24.457 { ca phe 280 } 58.904, 28.837, 26.624 @vectorlist {c20} color= white { ca phe 280 } P 58.904, 28.837, 26.624 { ca ile 281 } 58.554, 25.315, 28.027 { ca met 282 } 62.275, 25.507, 28.895 @vectorlist {H1} color= cyan instance= {h1} @vectorlist {H2} color= cyan instance= {h2} @vectorlist {H3} color= cyan instance= {h3} @vectorlist {H4} color= cyan instance= {h4} @vectorlist {H5} color= cyan instance= {h5} @vectorlist {H6} color= cyan instance= {h6} @vectorlist {H7} color= cyan instance= {h7} @vectorlist {H8} color= cyan instance= {h8} @vectorlist {C1} color= yellow instance= {c1} @vectorlist {C2} color= yellow instance= {c2} @vectorlist {C3} color= yellow instance= {c3} @vectorlist {C4} color= yellow instance= {c4} @vectorlist {C5} color= yellow instance= {c5} @vectorlist {C6} color= yellow instance= {c6} @vectorlist {C7} color= yellow instance= {c7} @vectorlist {C8} color= yellow instance= {c8} @vectorlist {C9} color= yellow instance= {c9} @vectorlist {C10} color= yellow instance= {c10} @vectorlist {C11} color= yellow instance= {c11} @vectorlist {C12} color= yellow instance= {c12} @vectorlist {C13} color= yellow instance= {c13} @vectorlist {C14} color= yellow instance= {c14} @vectorlist {C15} color= yellow instance= {c15} @vectorlist {C16} color= yellow instance= {c16} @vectorlist {C17} color= yellow instance= {c17} @vectorlist {C18} color= yellow instance= {c18} @vectorlist {C19} color= yellow instance= {c19} @vectorlist {C20} color= yellow instance= {c20} @vectorlist {S1} color= red instance= {s1} @vectorlist {S2} color= red instance= {s2} @vectorlist {S3} color= red instance= {s3} @vectorlist {S4} color= red instance= {s4} @vectorlist {S5} color= red instance= {s5} @vectorlist {S6} color= red instance= {s6} @vectorlist {S7} color= red instance= {s7} @vectorlist {S8} color= red instance= {s8} @vectorlist {S9} color= red instance= {s9} @vectorlist {S10} color= red instance= {s10} @vectorlist {S11} color= red instance= {s11} @vectorlist {S12} color= red instance= {s12} @subgroup {sidechain} @vectorlist {sc} color= blue master={Sidechains} { ca cys 215 } P 42.187, 18.019, 8.511 { cb cys 215 } 43.678, 17.975, 8.174 { sg cys 215 } 44.511, 16.444, 8.616 { ca arg 221 } P 48.489, 18.249, 9.840 { cb arg 221 } L 47.643, 19.386, 9.291 { cg arg 221 } L 48.034, 19.740, 7.879 { cd arg 221 } L 47.555, 21.104, 7.510 { ne arg 221 } L 46.197, 21.126, 6.998 { cz arg 221 } L 45.864, 21.611, 5.807 { nh1 arg 221 } L 46.788, 22.110, 4.989 { cz arg 221 } P 45.864, 21.611, 5.807 { nh2 arg 221 } L 44.595, 21.635, 5.447 { ca gln 262 } P 52.725, 12.668, 5.270 { cb gln 262 } 51.379, 12.654, 4.557 { cg gln 262 } 50.363, 11.741, 5.247 { cd gln 262 } 50.776, 10.250, 5.302 { oe1 gln 262 } 50.000, 9.380, 4.909 { cd gln 262 } P 50.776, 10.250, 5.302 { ne2 gln 262 } 51.953, 9.954, 5.850 @subgroup {Labels} @labellist {terminals} color=gold master={Labels} {N-term} P71.714, 19.701, 17.086 {C-term} P62.275, 25.507, 28.895 @labellist {Loops} color=gold master={Labels} {L15} P42.221, 12.739, 6.125 @labellist {Helices} color=gold master={Labels} {a4} P41.047, 16.300, 5.310 @labellist {Strands} color=gold master={Labels} {b12} P41.457, 16.438, 15.605 <**********>@kinemage 2 @caption Overall view of free and substrate-bound PTP1B. The tungstate ion (red) and the side chains of Cys215 (orange), Arg221(yellow) and Gln262 (blue) are shown. The tungstate ion is situated coincident with the axis of a4 (View 3). The mainchain of WPD motif is shown in green. @onewidth @zoom 1.00 @zslab 140 @center 45.241 15.703 13.779 @matrix 0.998013 -0.047294 0.041655 -0.054853 -0.977304 0.204623 0.031032 -0.206502 -0.977955 @2viewid {topview} @2zoom 1.00 @2zslab 140 @2center 45.241 15.703 13.779 @2matrix -0.891062 0.411983 -0.190468 -0.172837 0.080035 0.981694 0.419684 0.907670 -0.000110 @3viewid {active site} @3zoom 4.31 @3zslab 350 @3center 45.551 15.901 5.801 @3matrix 0.906390 -0.057476 -0.418516 -0.082588 -0.995694 -0.042122 -0.414293 0.072743 -0.907233 @group {unbound} animate dominant @subgroup {mainchain} @vectorlist {ca-ca} color= white master={Mainchain} { ca lys 5 } P 71.714, 19.701, 17.086 { ca glu 6 } 70.089, 16.686, 15.396 { ca phe 7 } 67.722, 19.006, 13.514 { ca glu 8 } 70.646, 21.160, 12.371 { ca gln 9 } 72.686, 18.146, 11.270 { ca ile 10 } 69.867, 16.637, 9.170 { ca asp 11 } 69.480, 20.080, 7.567 { ca lys 12 } 73.219, 20.326, 6.839 { ca ser 13 } 73.288, 16.806, 5.396 { ca gly 14 } 69.883, 17.342, 3.779 { ca ser 15 } 68.823, 13.861, 4.934 { ca trp 16 } 65.173, 14.810, 5.694 { ca ala 17 } 63.565, 12.814, 2.890 { ca ala 18 } 65.748, 9.862, 3.867 { ca ile 19 } 64.840, 10.210, 7.562 { ca tyr 20 } 61.162, 10.279, 6.666 { ca gln 21 } 61.698, 7.358, 4.276 { ca asp 22 } 62.970, 5.172, 7.113 { ca ile 23 } 60.185, 6.295, 9.467 { ca arg 24 } 57.565, 5.301, 6.867 { ca his 25 } 59.430, 1.985, 6.649 { ca glu 26 } 59.560, 1.467, 10.423 { ca ala 27 } 55.879, 2.389, 10.813 { ca ser 28 } 53.447, -0.164, 12.245 { ca asp 29 } 50.994, -1.943, 9.952 { ca phe 30 } 47.754, -3.332, 11.382 { ca pro 31 } 44.360, -4.554, 10.023 { ca cys 32 } 41.562, -2.262, 8.827 { ca arg 33 } 38.975, -4.962, 7.971 { ca val 34 } 35.922, -3.015, 9.190 { ca ala 35 } 36.940, 0.108, 7.246 { ca lys 36 } 37.316, -1.949, 4.080 { ca leu 37 } 33.864, -3.488, 4.467 { ca pro 38 } 31.668, -2.575, 1.474 { ca lys 39 } 28.935, -1.219, 3.750 { ca asn 40 } 31.454, 1.412, 4.887 { ca lys 41 } 32.762, 2.538, 1.499 { ca asn 42 } 30.729, 5.756, 1.683 { ca arg 43 } 31.898, 6.421, 5.234 { ca asn 44 } 35.432, 7.076, 4.018 { ca arg 45 } 36.841, 10.173, 2.388 { ca tyr 46 } 40.041, 8.593, 1.035 { ca arg 47 } 41.068, 5.209, -0.314 { ca asp 48 } 44.457, 5.198, 1.398 { ca val 49 } 43.596, 6.563, 4.883 { ca ser 50 } 41.919, 4.045, 7.202 { ca pro 51 } 41.601, 3.483, 10.966 { ca phe 52 } 43.290, 0.304, 12.251 { ca asp 53 } 40.681, -2.054, 13.659 { ca his 54 } 42.522, -2.210, 16.959 { ca ser 55 } 42.231, 1.528, 17.561 { ca arg 56 } 39.223, 2.722, 15.564 { ca ile 57 } 36.531, 4.604, 17.531 { ca lys 58 } 33.254, 2.640, 17.571 { ca leu 59 } 29.973, 4.551, 17.369 { ca his 60 } 27.468, 3.531, 20.038 { ca gln 61 } 24.862, 2.646, 17.454 { ca glu 62 } 23.605, -0.917, 17.071 { ca asp 63 } 23.283, -0.103, 13.368 { ca asn 64 } 26.784, 0.461, 11.954 { ca asp 65 } 29.503, 1.523, 14.390 { ca tyr 66 } 31.898, 2.700, 11.703 { ca ile 67 } 33.409, 6.168, 11.678 { ca asn 68 } 36.852, 6.783, 10.209 { ca ala 69 } 38.549, 7.792, 13.484 { ca ser 70 } 41.351, 6.464, 15.662 { ca leu 71 } 42.112, 6.887, 19.349 { ca ile 72 } 45.758, 7.669, 20.045 { ca lys 73 } 46.498, 6.919, 23.698 { ca met 74 } 49.895, 8.295, 24.673 { ca glu 75 } 50.463, 6.574, 28.039 { ca glu 76 } 53.708, 8.332, 29.014 { ca ala 77 } 52.438, 11.860, 28.298 { ca gln 78 } 49.063, 10.789, 29.603 { ca arg 79 } 47.246, 12.344, 26.666 { ca ser 80 } 44.738, 10.916, 24.172 { ca tyr 81 } 43.552, 12.327, 20.866 { ca ile 82 } 41.030, 11.144, 18.327 { ca leu 83 } 42.263, 11.656, 14.779 { ca thr 84 } 39.609, 11.716, 12.084 { ca gln 85 } 38.875, 12.648, 8.454 { ca gly 86 } 36.857, 15.775, 7.697 { ca pro 87 } 33.234, 14.595, 7.929 { ca leu 88 } 31.527, 13.742, 4.636 { ca pro 89 } 28.101, 15.103, 3.579 { ca asn 90 } 26.749, 11.804, 4.871 { ca thr 91 } 28.815, 11.533, 8.067 { ca cys 92 } 28.467, 14.848, 9.939 { ca gly 93 } 25.890, 13.218, 12.199 { ca his 94 } 28.281, 10.365, 12.956 { ca phe 95 } 31.028, 12.899, 13.654 { ca trp 96 } 28.826, 14.567, 16.234 { ca glu 97 } 27.595, 11.261, 17.670 { ca met 98 } 31.248, 10.326, 18.268 { ca val 99 } 32.025, 13.712, 19.781 { ca trp 100 } 29.100, 13.284, 22.171 { ca glu 101 } 29.820, 9.651, 23.047 { ca gln 102 } 33.562, 10.173, 23.564 { ca lys 103 } 32.699, 13.199, 25.697 { ca ser 104 } 34.985, 15.452, 23.710 { ca arg 105 } 35.255, 19.120, 24.624 { ca gly 106 } 37.325, 20.484, 21.793 { ca val 107 } 37.400, 19.864, 18.064 { ca val 108 } 40.514, 20.828, 16.107 { ca met 109 } 40.124, 21.622, 12.411 { ca leu 110 } 43.453, 22.170, 10.706 { ca asn 111 } 41.979, 22.716, 7.256 { ca arg 112 } 39.695, 25.073, 5.354 { ca val 113 } 36.482, 23.591, 3.910 { ca met 114 } 37.877, 24.492, 0.499 { ca glu 115 } 41.596, 24.377, -0.253 { ca lys 116 } 43.126, 24.417, -3.723 { ca gly 117 } 39.703, 24.974, -5.246 { ca ser 118 } 38.300, 21.732, -3.854 { ca leu 119 } 36.117, 20.916, -0.871 { ca lys 120 } 38.362, 19.068, 1.548 { ca cys 121 } 35.634, 18.756, 4.192 { ca ala 122 } 31.924, 19.321, 4.931 { ca gln 123 } 30.357, 22.371, 6.564 { ca tyr 124 } 29.474, 20.271, 9.585 { ca trp 125 } 28.927, 23.193, 11.972 { ca pro 126 } 26.581, 26.234, 11.791 { ca gln 127 } 27.829, 29.607, 10.543 { ca lys 128 } 24.885, 31.775, 11.609 { ca glu 129 } 23.711, 31.311, 15.204 { ca glu 130 } 20.150, 32.028, 14.041 { ca lys 131 } 20.169, 28.767, 12.071 { ca glu 132 } 21.116, 25.614, 13.979 { ca met 133 } 21.845, 22.208, 12.504 { ca ile 134 } 19.926, 19.048, 13.345 { ca phe 135 } 21.437, 15.717, 12.476 { ca glu 136 } 18.343, 13.563, 11.974 { ca asp 137 } 20.127, 10.221, 11.825 { ca thr 138 } 22.066, 10.600, 15.064 { ca asn 139 } 19.333, 12.726, 16.672 { ca leu 140 } 21.660, 15.561, 17.730 { ca lys 141 } 21.250, 19.335, 17.399 { ca leu 142 } 24.169, 21.777, 17.022 { ca thr 143 } 24.137, 25.553, 17.633 { ca leu 144 } 26.662, 28.367, 17.125 { ca ile 145 } 26.906, 30.312, 20.371 { ca ser 146 } 29.781, 32.541, 19.331 { ca glu 147 } 33.006, 32.670, 17.362 { ca asp 148 } 36.160, 34.774, 17.463 { ca ile 149 } 37.765, 35.258, 14.069 { ca lys 150 } 41.468, 36.064, 14.266 { ca ser 151 } 44.340, 36.367, 11.796 { ca tyr 152 } 45.547, 32.745, 11.770 { ca tyr 153 } 42.674, 30.904, 13.520 { ca thr 154 } 39.058, 31.061, 14.766 { ca val 155 } 37.505, 29.783, 17.982 { ca arg 156 } 33.836, 28.855, 17.989 { ca gln 157 } 31.687, 28.107, 20.990 { ca leu 158 } 29.109, 25.595, 19.818 { ca glu 159 } 26.431, 23.868, 21.851 { ca leu 160 } 25.737, 20.228, 21.078 { ca glu 161 } 22.408, 18.954, 22.389 { ca asn 162 } 21.489, 15.284, 22.603 { ca leu 163 } 17.931, 15.474, 21.290 { ca thr 164 } 17.194, 12.029, 22.702 { ca thr 165 } 17.757, 13.106, 26.304 { ca gln 166 } 17.698, 16.884, 25.885 { ca glu 167 } 21.153, 17.031, 27.501 { ca thr 168 } 23.299, 19.965, 26.364 { ca arg 169 } 27.084, 20.220, 26.053 { ca glu 170 } 29.446, 23.080, 25.246 { ca ile 171 } 31.905, 22.112, 22.532 { ca leu 172 } 34.750, 24.394, 21.480 { ca his 173 } 35.839, 24.441, 17.844 { ca phe 174 } 39.440, 25.531, 17.232 { ca his 175 } 39.817, 26.200, 13.521 { ca tyr 176 } 43.318, 26.766, 12.166 { ca thr 177 } 42.673, 28.860, 9.060 @vectorlist {wpd1} color= white { ca thr 177 } P 42.673, 28.860, 9.060 { ca thr 178 } 46.165, 29.763, 7.800 { ca trp 179 } 48.014, 26.560, 6.874 { ca pro 180 } 49.597, 27.052, 3.386 { ca asp 181 } 48.095, 25.829, 0.110 { ca phe 182 } 51.289, 23.852, -0.594 { ca gly 183 } 54.268, 23.222, 1.635 { ca val 184 } 54.363, 23.720, 5.394 { ca pro 185 } 54.160, 26.973, 7.443 { ca glu 186 } 57.179, 29.290, 7.166 { ca ser 187 } 57.385, 29.551, 10.953 { ca pro 188 } 55.944, 27.593, 13.936 @vectorlist {ca-ca1b} color= white { ca pro 188 } P 55.944, 27.593, 13.936 { ca ala 189 } 54.910, 30.746, 15.831 { ca ser 190 } 51.237, 30.631, 14.808 { ca phe 191 } 50.856, 26.838, 15.062 { ca leu 192 } 52.353, 26.719, 18.559 { ca asn 193 } 50.331, 29.758, 19.503 { ca phe 194 } 47.283, 27.901, 18.201 { ca leu 195 } 48.283, 24.741, 20.116 { ca phe 196 } 48.595, 26.818, 23.238 { ca lys 197 } 45.169, 28.304, 22.642 { ca val 198 } 43.806, 24.758, 22.410 { ca arg 199 } 45.596, 23.784, 25.622 { ca glu 200 } 44.410, 26.794, 27.630 { ca ser 201 } 40.759, 25.904, 27.049 { ca gly 202 } 41.096, 22.599, 28.892 { ca ser 203 } 40.107, 20.791, 25.710 { ca leu 204 } 43.282, 18.702, 26.017 { ca ser 205 } 43.031, 18.229, 29.793 { ca pro 206 } 42.339, 14.737, 31.340 { ca glu 207 } 39.012, 15.852, 32.804 { ca his 208 } 37.505, 15.462, 29.305 { ca gly 209 } 37.225, 12.868, 26.564 { ca pro 210 } 39.967, 12.900, 23.880 { ca val 211 } 40.065, 15.940, 21.591 { ca val 212 } 38.833, 15.221, 18.074 { ca val 213 } 41.457, 16.438, 15.605 { ca his 214 } 41.059, 16.506, 11.819 { ca cys 215 } 42.187, 18.019, 8.511 { ca ser 216 } 41.047, 16.300, 5.310 { ca ala 217 } 42.221, 12.739, 6.125 { ca gly 218 } 43.190, 13.756, 9.659 { ca ile 219 } 46.805, 12.511, 9.496 { ca gly 220 } 49.185, 15.030, 7.958 { ca arg 221 } 48.489, 18.249, 9.840 { ca ser 222 } 46.500, 16.454, 12.563 { ca gly 223 } 49.551, 14.265, 13.095 { ca thr 224 } 51.713, 17.363, 13.352 { ca phe 225 } 49.450, 18.913, 16.007 { ca cys 226 } 49.531, 15.775, 18.174 { ca leu 227 } 53.255, 15.176, 17.713 { ca ala 228 } 54.225, 18.736, 18.634 { ca asp 229 } 51.870, 18.590, 21.630 { ca thr 230 } 52.985, 15.218, 23.024 { ca cys 231 } 56.723, 15.911, 22.578 { ca leu 232 } 56.323, 19.223, 24.382 { ca leu 233 } 54.316, 17.584, 27.171 { ca leu 234 } 56.968, 14.893, 27.535 { ca met 235 } 59.786, 17.474, 27.706 { ca asp 236 } 57.814, 18.853, 30.665 { ca lys 237 } 57.376, 15.610, 32.636 { ca arg 238 } 60.991, 14.576, 32.258 { ca lys 239 } 62.069, 18.231, 31.960 { ca asp 240 } 64.787, 16.756, 29.760 { ca pro 241 } 64.483, 17.527, 26.045 { ca ser 242 } 67.427, 15.180, 25.612 { ca ser 243 } 65.318, 12.074, 26.052 { ca val 244 } 62.271, 13.208, 24.090 { ca asp 245 } 62.848, 11.769, 20.604 { ca ile 246 } 60.507, 13.134, 17.906 { ca lys 247 } 61.023, 10.099, 15.659 { ca lys 248 } 60.337, 7.595, 18.455 { ca val 249 } 57.240, 9.525, 19.580 { ca leu 250 } 55.954, 9.635, 15.971 { ca leu 251 } 56.422, 5.916, 15.520 { ca glu 252 } 54.602, 5.423, 18.826 { ca met 253 } 51.628, 7.404, 17.521 { ca arg 254 } 51.728, 5.559, 14.205 { ca lys 255 } 50.831, 2.346, 16.061 { ca phe 256 } 47.446, 4.014, 16.520 { ca arg 257 } 46.790, 5.593, 13.130 { ca met 258 } 48.445, 5.562, 9.729 { ca gly 259 } 50.073, 8.415, 7.905 { ca leu 260 } 50.518, 10.817, 10.793 { ca ile 261 } 52.801, 13.355, 9.004 { ca gln 262 } 52.725, 12.668, 5.270 { ca thr 263 } 55.744, 14.555, 3.959 { ca ala 264 } 59.350, 14.845, 5.151 { ca asp 265 } 58.634, 18.562, 4.702 { ca gln 266 } 56.077, 18.318, 7.521 { ca leu 267 } 58.468, 16.208, 9.629 { ca arg 268 } 61.046, 19.022, 9.572 { ca phe 269 } 58.296, 21.403, 10.612 { ca ser 270 } 57.324, 19.228, 13.567 { ca tyr 271 } 60.978, 19.515, 14.647 { ca leu 272 } 60.758, 23.288, 14.224 { ca ala 273 } 57.547, 23.602, 16.224 { ca val 274 } 58.742, 21.337, 19.055 { ca ile 275 } 62.181, 23.001, 19.221 { ca glu 276 } 60.565, 26.463, 19.140 { ca gly 277 } 57.866, 25.578, 21.665 { ca ala 278 } 60.465, 24.160, 24.037 { ca lys 279 } 61.851, 27.696, 24.457 { ca phe 280 } 58.904, 28.837, 26.624 { ca ile 281 } 58.554, 25.315, 28.027 { ca met 282 } 62.275, 25.507, 28.895 @subgroup {sidechain1} @vectorlist {sc1} color= orange master={Sidechains} { ca cys 215 } P 42.187, 18.019, 8.511 { cb cys 215 } 43.678, 17.975, 8.174 { sg cys 215 } 44.511, 16.444, 8.616 @vectorlist {sc1} color= yellow master={Sidechains} { ca arg 221 } P 48.489, 18.249, 9.840 { cb arg 221 } 47.643, 19.386, 9.291 { cg arg 221 } 48.034, 19.740, 7.879 { cd arg 221 } 47.555, 21.104, 7.510 { ne arg 221 } 46.197, 21.126, 6.998 { cz arg 221 } 45.864, 21.611, 5.807 { nh1 arg 221 } 46.788, 22.110, 4.989 { cz arg 221 } P 45.864, 21.611, 5.807 { nh2 arg 221 } 44.595, 21.635, 5.447 @vectorlist {sc1} color= blue master={Sidechains} { ca gln 262 } P 52.725, 12.668, 5.270 { cb gln 262 } 51.379, 12.654, 4.557 { cg gln 262 } 50.363, 11.741, 5.247 { cd gln 262 } 50.776, 10.250, 5.302 { oe1 gln 262 } 50.000, 9.380, 4.909 { cd gln 262 } P 50.776, 10.250, 5.302 { ne2 gln 262 } 51.953, 9.954, 5.850 @subgroup {loops} @vectorlist {wpd1_1} color= green instance= {wpd1} master={WPD Loop} @labellist {L1} color=gold master={Labels} {N-term}P71.714, 19.701, 17.086 {C-term} P62.275, 25.507, 28.842 @labellist {Helices} color=gold master={Labels} {a4} P46.500, 16.454, 12.563 @group {bound} animate off dominant @vectorlist {ca-ca2} color= white master={Mainchain} { ca lys 5 } P 71.256, 19.694, 17.100 { ca glu 6 } 69.936, 16.486, 15.491 { ca phe 7 } 67.835, 18.792, 13.308 { ca glu 8 } 70.936, 20.784, 12.316 { ca gln 9 } 72.886, 17.648, 11.438 { ca ile 10 } 70.007, 16.470, 9.212 { ca asp 11 } 69.506, 19.858, 7.552 { ca lys 12 } 73.134, 20.351, 6.498 { ca ser 13 } 73.101, 16.861, 4.970 { ca gly 14 } 69.588, 17.255, 3.552 { ca ser 15 } 68.904, 13.707, 4.752 { ca trp 16 } 65.298, 14.722, 5.600 { ca ala 17 } 63.534, 12.833, 2.814 { ca ala 18 } 65.522, 9.705, 3.669 { ca ile 19 } 64.822, 10.112, 7.399 { ca tyr 20 } 61.166, 10.264, 6.473 { ca gln 21 } 61.480, 7.409, 3.970 { ca asp 22 } 62.817, 5.400, 6.913 { ca ile 23 } 60.013, 6.381, 9.303 { ca arg 24 } 57.465, 5.543, 6.602 { ca his 25 } 58.869, 2.030, 6.427 { ca glu 26 } 59.479, 1.447, 10.148 { ca ala 27 } 55.818, 2.276, 10.834 { ca ser 28 } 53.454, -0.449, 12.025 { ca asp 29 } 50.826, -1.993, 9.774 { ca phe 30 } 47.588, -3.350, 11.228 { ca pro 31 } 44.223, -4.632, 9.837 { ca cys 32 } 41.455, -2.240, 8.798 { ca arg 33 } 38.871, -4.899, 7.847 { ca val 34 } 35.871, -3.008, 9.247 { ca ala 35 } 36.926, 0.102, 7.294 { ca lys 36 } 37.248, -1.920, 4.105 { ca leu 37 } 33.805, -3.527, 4.504 { ca pro 38 } 31.501, -2.703, 1.571 { ca lys 39 } 28.821, -1.406, 3.979 { ca asn 40 } 31.276, 1.323, 5.037 { ca lys 41 } 32.297, 2.289, 1.511 { ca asn 42 } 30.561, 5.679, 1.764 { ca arg 43 } 31.659, 6.356, 5.342 { ca asn 44 } 35.194, 6.904, 4.108 { ca arg 45 } 36.575, 10.024, 2.475 { ca tyr 46 } 39.747, 8.357, 1.171 { ca arg 47 } 40.607, 4.837, 0.065 { ca asp 48 } 44.189, 5.070, 1.242 { ca val 49 } 43.561, 6.462, 4.771 { ca ser 50 } 41.780, 4.013, 7.055 { ca pro 51 } 41.519, 3.437, 10.825 { ca phe 52 } 43.207, 0.300, 12.131 { ca asp 53 } 40.572, -1.980, 13.590 { ca his 54 } 42.385, -2.216, 16.885 { ca ser 55 } 42.110, 1.532, 17.464 { ca arg 56 } 39.045, 2.537, 15.452 { ca ile 57 } 36.454, 4.606, 17.370 { ca lys 58 } 33.252, 2.541, 17.497 { ca leu 59 } 29.997, 4.490, 17.486 { ca his 60 } 27.601, 3.461, 20.265 { ca gln 61 } 25.258, 2.748, 17.366 { ca glu 62 } 23.740, -0.723, 17.176 { ca asp 63 } 23.123, -0.079, 13.475 { ca asn 64 } 26.618, 0.448, 12.051 { ca asp 65 } 29.383, 1.584, 14.366 { ca tyr 66 } 31.791, 2.704, 11.663 { ca ile 67 } 33.365, 6.158, 11.740 { ca asn 68 } 36.783, 6.794, 10.237 { ca ala 69 } 38.444, 7.831, 13.495 { ca ser 70 } 41.263, 6.391, 15.572 { ca leu 71 } 42.095, 6.817, 19.245 { ca ile 72 } 45.753, 7.666, 19.726 { ca lys 73 } 46.438, 6.887, 23.353 { ca met 74 } 49.761, 8.345, 24.479 { ca glu 75 } 50.488, 6.452, 27.726 { ca glu 76 } 53.553, 8.248, 29.136 { ca ala 77 } 52.389, 11.724, 28.123 { ca gln 78 } 49.015, 10.808, 29.563 { ca arg 79 } 47.216, 12.354, 26.599 { ca ser 80 } 44.719, 10.903, 24.126 { ca tyr 81 } 43.576, 12.327, 20.793 { ca ile 82 } 40.998, 11.175, 18.294 { ca leu 83 } 42.190, 11.672, 14.723 { ca thr 84 } 39.386, 11.652, 12.155 { ca gln 85 } 38.729, 12.519, 8.483 { ca gly 86 } 36.824, 15.659, 7.577 { ca pro 87 } 33.103, 14.752, 7.881 { ca leu 88 } 31.480, 13.620, 4.635 { ca pro 89 } 28.058, 15.005, 3.645 { ca asn 90 } 26.576, 11.758, 4.959 { ca thr 91 } 28.699, 11.450, 8.102 { ca cys 92 } 28.267, 14.741, 10.004 { ca gly 93 } 25.680, 13.032, 12.162 { ca his 94 } 28.140, 10.265, 13.057 { ca phe 95 } 30.900, 12.814, 13.701 { ca trp 96 } 28.749, 14.563, 16.262 { ca glu 97 } 27.621, 11.225, 17.690 { ca met 98 } 31.266, 10.310, 18.320 { ca val 99 } 32.045, 13.680, 19.878 { ca trp 100 } 29.076, 13.139, 22.192 { ca glu 101 } 29.866, 9.556, 23.210 { ca gln 102 } 33.612, 10.114, 23.677 { ca lys 103 } 32.719, 13.119, 25.831 { ca ser 104 } 35.061, 15.255, 23.794 { ca arg 105 } 35.389, 18.939, 24.650 { ca gly 106 } 37.285, 20.409, 21.739 { ca val 107 } 37.255, 19.851, 17.990 { ca val 108 } 40.392, 20.798, 16.039 { ca met 109 } 39.909, 21.547, 12.348 { ca leu 110 } 43.294, 22.023, 10.733 { ca asn 111 } 41.827, 22.650, 7.283 { ca arg 112 } 39.534, 24.985, 5.383 { ca val 113 } 36.311, 23.577, 3.941 { ca met 114 } 37.606, 24.381, 0.443 { ca glu 115 } 41.306, 24.233, -0.389 { ca lys 116 } 42.849, 24.275, -3.855 { ca gly 117 } 39.472, 25.024, -5.358 { ca ser 118 } 38.196, 21.731, -3.935 { ca leu 119 } 35.911, 20.998, -0.992 { ca lys 120 } 38.111, 19.207, 1.518 { ca cys 121 } 35.370, 18.502, 4.096 { ca ala 122 } 31.715, 19.130, 5.039 { ca gln 123 } 30.230, 22.212, 6.701 { ca tyr 124 } 29.335, 20.204, 9.758 { ca trp 125 } 28.969, 23.201, 12.075 { ca pro 126 } 26.494, 26.127, 12.017 { ca gln 127 } 27.820, 29.384, 10.604 { ca lys 128 } 25.026, 31.668, 11.812 { ca glu 129 } 23.619, 31.293, 15.317 { ca glu 130 } 20.088, 31.933, 14.002 { ca lys 131 } 20.202, 28.697, 12.016 { ca glu 132 } 21.125, 25.663, 14.095 { ca met 133 } 21.657, 22.177, 12.725 { ca ile 134 } 19.799, 19.011, 13.664 { ca phe 135 } 21.419, 15.697, 12.812 { ca glu 136 } 18.351, 13.514, 12.368 { ca asp 137 } 20.122, 10.188, 11.933 { ca thr 138 } 22.020, 10.595, 15.198 { ca asn 139 } 19.336, 12.705, 16.952 { ca leu 140 } 21.698, 15.519, 17.988 { ca lys 141 } 21.320, 19.285, 17.562 { ca leu 142 } 24.213, 21.731, 17.087 { ca thr 143 } 24.133, 25.520, 17.701 { ca leu 144 } 26.633, 28.358, 17.165 { ca ile 145 } 26.996, 30.390, 20.341 { ca ser 146 } 29.887, 32.626, 19.442 { ca glu 147 } 33.172, 32.768, 17.581 { ca asp 148 } 36.348, 34.805, 17.441 { ca ile 149 } 37.630, 35.172, 13.904 { ca lys 150 } 41.311, 35.974, 14.170 { ca ser 151 } 44.230, 36.399, 11.805 { ca tyr 152 } 45.431, 32.780, 11.605 { ca tyr 153 } 42.548, 30.886, 13.273 { ca thr 154 } 39.077, 31.021, 14.819 { ca val 155 } 37.548, 29.792, 18.062 { ca arg 156 } 33.859, 28.932, 17.980 { ca gln 157 } 31.821, 28.079, 21.033 { ca leu 158 } 29.247, 25.563, 19.893 { ca glu 159 } 26.579, 23.813, 21.925 { ca leu 160 } 25.747, 20.189, 21.213 { ca glu 161 } 22.455, 18.952, 22.639 { ca asn 162 } 21.557, 15.281, 22.793 { ca leu 163 } 17.969, 15.467, 21.556 { ca thr 164 } 17.265, 12.090, 23.155 { ca thr 165 } 18.032, 13.276, 26.675 { ca gln 166 } 17.691, 17.039, 26.138 { ca glu 167 } 21.136, 17.218, 27.731 { ca thr 168 } 23.345, 20.061, 26.501 { ca arg 169 } 27.124, 20.185, 26.168 { ca glu 170 } 29.488, 23.057, 25.329 { ca ile 171 } 31.920, 22.162, 22.566 { ca leu 172 } 34.865, 24.273, 21.452 { ca his 173 } 35.879, 24.468, 17.798 { ca phe 174 } 39.495, 25.464, 17.188 { ca his 175 } 39.849, 26.277, 13.524 { ca tyr 176 } 43.317, 26.798, 12.086 { ca thr 177 } 42.686, 28.659, 8.849 @vectorlist {wpd2} color= white { ca thr 177 } P 42.686, 28.659, 8.849 { ca thr 178 } 46.179, 29.591, 7.643 { ca trp 179 } 47.880, 26.289, 6.806 { ca pro 180 } 49.307, 26.709, 3.247 { ca asp 181 } 47.917, 24.966, 0.152 { ca phe 182 } 51.350, 23.585, -0.567 { ca gly 183 } 54.179, 23.128, 1.879 { ca val 184 } 53.935, 23.737, 5.606 { ca pro 185 } 53.769, 26.942, 7.656 { ca glu 186 } 56.779, 29.176, 7.007 { ca ser 187 } 57.201, 29.455, 10.789 { ca pro 188 } 55.890, 27.409, 13.750 @vectorlist {ca-ca2b} color= white { ca pro 188 } P 55.890, 27.409, 13.750 { ca ala 189 } 55.063, 30.559, 15.790 { ca ser 190 } 51.428, 30.704, 14.687 { ca phe 191 } 50.907, 26.923, 14.803 { ca leu 192 } 52.382, 26.643, 18.288 { ca asn 193 } 50.278, 29.633, 19.274 { ca phe 194 } 47.182, 27.847, 17.964 { ca leu 195 } 48.291, 24.722, 19.858 { ca phe 196 } 48.661, 26.673, 23.075 { ca lys 197 } 45.282, 28.300, 22.599 { ca val 198 } 43.829, 24.775, 22.279 { ca arg 199 } 45.679, 23.850, 25.468 { ca glu 200 } 44.489, 26.798, 27.603 { ca ser 201 } 40.836, 25.905, 26.990 { ca gly 202 } 41.108, 22.634, 28.883 { ca ser 203 } 39.883, 20.706, 25.865 { ca leu 204 } 43.225, 18.878, 25.924 { ca ser 205 } 43.071, 18.218, 29.670 { ca pro 206 } 42.228, 14.793, 31.274 { ca glu 207 } 38.910, 15.928, 32.743 { ca his 208 } 37.447, 15.382, 29.270 { ca gly 209 } 37.250, 12.766, 26.549 { ca pro 210 } 39.882, 12.847, 23.757 { ca val 211 } 40.017, 15.927, 21.498 { ca val 212 } 38.785, 15.259, 17.959 { ca val 213 } 41.538, 16.464, 15.637 { ca his 214 } 41.080, 16.507, 11.840 { ca cys 215 } 42.106, 17.967, 8.439 { ca ser 216 } 40.889, 16.318, 5.248 { ca ala 217 } 42.492, 12.882, 5.521 { ca gly 218 } 43.020, 13.733, 9.159 { ca ile 219 } 46.635, 12.516, 9.263 { ca gly 220 } 48.964, 15.039, 7.663 { ca arg 221 } 48.252, 18.244, 9.532 { ca ser 222 } 46.385, 16.588, 12.392 { ca gly 223 } 49.374, 14.282, 12.884 { ca thr 224 } 51.664, 17.302, 13.228 { ca phe 225 } 49.443, 18.862, 15.921 { ca cys 226 } 49.512, 15.742, 18.109 { ca leu 227 } 53.215, 15.045, 17.619 { ca ala 228 } 54.200, 18.606, 18.504 { ca asp 229 } 51.814, 18.476, 21.458 { ca thr 230 } 52.950, 15.127, 22.884 { ca cys 231 } 56.645, 15.855, 22.329 { ca leu 232 } 56.296, 19.118, 24.193 { ca leu 233 } 54.332, 17.403, 26.979 { ca leu 234 } 56.888, 14.641, 27.631 { ca met 235 } 59.743, 17.108, 27.342 { ca asp 236 } 57.801, 18.970, 30.025 { ca lys 237 } 57.047, 16.147, 32.472 { ca arg 238 } 60.683, 15.187, 32.233 { ca lys 239 } 61.955, 18.773, 31.817 { ca asp 240 } 64.583, 16.782, 29.942 { ca pro 241 } 64.415, 17.708, 26.217 { ca ser 242 } 67.306, 15.347, 25.611 { ca ser 243 } 65.268, 12.197, 26.132 { ca val 244 } 62.430, 13.309, 23.862 { ca asp 245 } 62.866, 11.738, 20.439 { ca ile 246 } 60.445, 13.087, 17.816 { ca lys 247 } 61.138, 10.088, 15.533 { ca lys 248 } 60.303, 7.618, 18.283 { ca val 249 } 57.195, 9.545, 19.410 { ca leu 250 } 55.880, 9.618, 15.819 { ca leu 251 } 56.433, 5.930, 15.296 { ca glu 252 } 54.711, 5.376, 18.628 { ca met 253 } 51.621, 7.228, 17.390 { ca arg 254 } 51.666, 5.282, 14.126 { ca lys 255 } 50.690, 2.136, 16.055 { ca phe 256 } 47.301, 3.819, 16.386 { ca arg 257 } 46.769, 5.477, 13.031 { ca met 258 } 48.348, 5.488, 9.600 { ca gly 259 } 50.182, 8.155, 7.691 { ca leu 260 } 50.394, 10.713, 10.467 { ca ile 261 } 52.669, 13.288, 8.755 { ca gln 262 } 52.458, 12.900, 4.972 { ca thr 263 } 55.662, 14.540, 3.803 { ca ala 264 } 59.279, 14.866, 4.962 { ca asp 265 } 58.516, 18.594, 4.733 { ca gln 266 } 55.921, 18.316, 7.524 { ca leu 267 } 58.363, 16.186, 9.548 { ca arg 268 } 60.938, 18.993, 9.414 { ca phe 269 } 58.235, 21.378, 10.547 { ca ser 270 } 57.346, 19.128, 13.465 { ca tyr 271 } 60.978, 19.379, 14.559 { ca leu 272 } 60.856, 23.162, 14.196 { ca ala 273 } 57.591, 23.524, 16.099 { ca val 274 } 58.735, 21.225, 18.917 { ca ile 275 } 62.141, 22.912, 19.195 { ca glu 276 } 60.570, 26.388, 19.126 { ca gly 277 } 57.911, 25.341, 21.630 { ca ala 278 } 60.595, 24.004, 23.976 { ca lys 279 } 61.718, 27.625, 24.334 { ca phe 280 } 58.679, 28.061, 26.675 { ca ile 281 } 56.913, 24.844, 27.720 { ca met 282 } 60.293, 23.461, 28.842 @subgroup {sidechain2} @vectorlist {sc2} color= orange master={Sidechains} { ca cys 215 } P 42.106, 17.967, 8.439 { cb cys 215 } 43.564, 17.770, 8.050 { sg cys 215 } 44.380, 16.624, 9.164 @vectorlist {sc2} color= yellow master={Sidechains} { ca arg 221 } P 48.252, 18.244, 9.532 { cb arg 221 } 47.372, 19.365, 8.995 { cg arg 221 } 47.933, 19.960, 7.729 { cd arg 221 } 47.023, 21.003, 7.168 { ne arg 221 } 45.901, 20.387, 6.488 { cz arg 221 } 45.266, 20.934, 5.456 { nh1 arg 221 } 45.649, 22.124, 4.986 { cz arg 221 } P 45.266, 20.934, 5.456 { nh2 arg 221 } 44.250, 20.278, 4.884 @vectorlist {sc2} color= blue master={Sidechains} { ca gln 262 } P 52.458, 12.900, 4.972 { cb gln 262 } 51.328, 13.555, 4.187 { cg gln 262 } 49.987, 13.468, 4.845 { cd gln 262 } 49.353, 12.124, 4.650 { oe1 gln 262 } 48.291, 12.017, 4.044 { cd gln 262 } P 49.353, 12.124, 4.650 { ne2 gln 262 } 50.011, 11.073, 5.141 @subgroup {het groups} @vectorlist {ht} color= red { w wo4 300 } P 45.551, 15.901, 5.801 { w wo4 300 } 45.551, 15.901, 5.801 { o1 wo4 300 } 44.167, 16.434, 5.404 { w wo4 300 } P 45.551, 15.901, 5.801 { o2 wo4 300 } 46.400, 16.950, 6.510 { w wo4 300 } P 45.551, 15.901, 5.801 { o3 wo4 300 } 46.293, 15.265, 4.664 { w wo4 300 } P 45.551, 15.901, 5.801 { o4 wo4 300 } 45.248, 14.848, 6.868 @subgroup {loops} @vectorlist {wpd2_2} color= green instance= {wpd2} master={WPD Loop} @labellist {L1} color=gold master={Labels} {N-term}P71.256, 19.694, 17.100 {C-term} P60.293, 23.461, 28.842 @labellist {Helices} color=gold master={Labels} {a4} P46.385, 16.588, 12.392 <**********>@kinemage 3 @caption Substrate induced conformational change in the catalytic cleft of PTP1B. (View 1) View of all residues lining the catalytic site. Sidechains of Cys215, Arg221 and Gln262 are represented in orange, yellow and cyan respectively. All other sidechains are shown in blue. The tungstate ion is shown in red. The WPD loop and the P-site are shown in green and pink respectively. Note the sharp turn in the P-site. Depth of the catalytic cleft is shown in View 2 which is viewed approximately perpendicular to View 1. All color codes are identical to View 1. @onewidth @viewid {active cleft} @zoom 1.00 @zslab 300 @center 45.551 15.901 5.801 @matrix 0.994889 -0.033457 -0.095283 -0.031041 -0.999162 0.026724 -0.096097 -0.023631 -0.995093 @2viewid {side(cleftdepth)} @2zoom 1.00 @2zslab 300 @2center 45.551 15.901 5.801 @2matrix -0.450391 0.662187 -0.598881 0.360305 0.748525 0.556679 0.816903 0.034944 -0.575717 @group {unbound} dominant animate @subgroup {mainchain} @vectorlist {ca-ca} color= white master={Mainchain} { ca arg 45 } P 36.841, 10.173, 2.388 { ca tyr 46 } 40.041, 8.593, 1.035 { ca arg 47 } 41.068, 5.209, -0.314 { ca asp 48 } 44.457, 5.198, 1.398 { ca glu 115 } P 41.596, 24.377, -0.253 { ca lys 116 } 43.126, 24.417, -3.723 { ca gly 117 } 39.703, 24.974, -5.246 { ca ser 118 } 38.300, 21.732, -3.854 { ca leu 119 } 36.117, 20.916, -0.871 { ca lys 120 } 38.362, 19.068, 1.548 @vectorlist {wpd1} color= white { ca trp 179 } P 48.014, 26.560, 6.874 { ca pro 180 } 49.597, 27.052, 3.386 { ca asp 181 } 48.095, 25.829, 0.110 { ca phe 182 } 51.289, 23.852, -0.594 { ca gly 183 } 54.268, 23.222, 1.635 @vectorlist {p-site1} color= white { ca his 214 } P 41.059, 16.506, 11.819 { ca cys 215 } 42.187, 18.019, 8.511 { ca ser 216 } 41.047, 16.300, 5.310 { ca ala 217 } 42.221, 12.739, 6.125 { ca gly 218 } 43.190, 13.756, 9.659 @vectorlist {ca-ca1b} color= white { ca ile 219 } 46.805, 12.511, 9.496 { ca gly 220 } 49.185, 15.030, 7.958 { ca arg 221 } 48.489, 18.249, 9.840 { ca gln 262 } P 52.725, 12.668, 5.270 { ca thr 263 } 55.744, 14.555, 3.959 { ca ala 264 } 59.350, 14.845, 5.151 { ca asp 265 } 58.634, 18.562, 4.702 { ca gln 266 } 56.077, 18.318, 7.521 @subgroup {sidechain1} @vectorlist {sc1} color= blue master={Sidechains} { ca arg 45 } P 36.841, 10.173, 2.388 { cb arg 45 } 37.316, 11.380, 3.201 { cg arg 45 } 37.742, 12.585, 2.380 { cd arg 45 } 37.872, 13.809, 3.255 { ne arg 45 } 36.614, 14.119, 3.928 { cz arg 45 } 35.612, 14.784, 3.365 { nh1 arg 45 } 35.721, 15.207, 2.116 { cz arg 45 } P 35.612, 14.784, 3.365 { nh2 arg 45 } 34.504, 15.041, 4.047 { ca tyr 46 } P 40.041, 8.593, 1.035 { cb tyr 46 } 41.355, 9.306, 1.409 { cg tyr 46 } 41.302, 10.803, 1.261 { cd1 tyr 46 } 40.943, 11.393, 0.044 { ce1 tyr 46 } 40.848, 12.787, -0.082 { cz tyr 46 } 41.115, 13.604, 1.024 { oh tyr 46 } 41.012, 14.969, 0.904 { cg tyr 46 } P 41.302, 10.803, 1.261 { cd2 tyr 46 } 41.570, 11.641, 2.351 { ce2 tyr 46 } 41.476, 13.042, 2.241 { cz tyr 46 } 41.115, 13.604, 1.024 { ca arg 47 } P 41.068, 5.209, -0.314 { cb arg 47 } 41.414, 4.977, -1.788 { cg arg 47 } 42.066, 3.638, -2.116 { cd arg 47 } 42.713, 3.674, -3.512 { ne arg 47 } 43.601, 4.827, -3.697 { cz arg 47 } 44.738, 5.031, -3.032 { nh1 arg 47 } 45.155, 4.163, -2.118 { cz arg 47 } P 44.738, 5.031, -3.032 { nh2 arg 47 } 45.466, 6.111, -3.281 { ca asp 48 } P 44.457, 5.198, 1.398 { cb asp 48 } 45.765, 5.540, 0.662 { cg asp 48 } 45.858, 7.000, 0.257 { od1 asp 48 } 45.131, 7.404, -0.682 { cg asp 48 } P 45.858, 7.000, 0.257 { od2 asp 48 } 46.675, 7.735, 0.863 { ca glu 115 } P 41.596, 24.377, -0.253 { cb glu 115 } 42.448, 23.670, 0.803 { cg glu 115 } 42.247, 24.253, 2.197 { cd glu 115 } 42.985, 23.505, 3.286 { oe1 glu 115 } 42.680, 22.310, 3.487 { cd glu 115 } P 42.985, 23.505, 3.286 { oe2 glu 115 } 43.846, 24.118, 3.957 { ca lys 116 } P 43.126, 24.417, -3.723 { cb lys 116 } 44.093, 23.228, -3.712 { cg lys 116 } 45.532, 23.646, -3.421 { cd lys 116 } 46.335, 22.585, -2.690 { ce lys 116 } 46.541, 21.340, -3.518 { nz lys 116 } 47.406, 20.364, -2.799 { ca ser 118 } P 38.300, 21.732, -3.854 { cb ser 118 } 39.147, 20.479, -4.084 { og ser 118 } 39.704, 20.452, -5.386 { ca leu 119 } P 36.117, 20.916, -0.871 { cb leu 119 } 34.613, 20.676, -0.950 { cg leu 119 } 33.766, 21.708, -1.689 { cd1 leu 119 } 32.364, 21.173, -1.815 { cg leu 119 } P 33.766, 21.708, -1.689 { cd2 leu 119 } 33.785, 23.049, -0.968 { ca lys 120 } P 38.362, 19.068, 1.548 { cb lys 120 } 39.712, 19.628, 1.996 { cg lys 120 } 40.561, 20.209, 0.875 { cd lys 120 } 40.783, 19.207, -0.239 { ce lys 120 } 41.685, 19.778, -1.304 { nz lys 120 } 41.818, 18.854, -2.464 { ca trp 179 } P 48.014, 26.560, 6.874 { cb trp 179 } 47.550, 25.142, 7.195 { cg trp 179 } 48.614, 24.270, 7.762 { cd1 trp 179 } 48.894, 24.055, 9.092 { ne1 trp 179 } 49.914, 23.138, 9.222 { ce2 trp 179 } 50.315, 22.750, 7.970 { ne1 trp 179 } 49.914, 23.138, 9.222 { cg trp 179 } P 48.614, 24.270, 7.762 { cd2 trp 179 } 49.516, 23.448, 7.027 { ce2 trp 179 } 50.315, 22.750, 7.970 { cz2 trp 179 } 51.306, 21.847, 7.587 { ch2 trp 179 } 51.490, 21.645, 6.241 { cd2 trp 179 } P 49.516, 23.448, 7.027 { ce3 trp 179 } 49.725, 23.224, 5.664 { cz3 trp 179 } 50.711, 22.323, 5.281 { ch2 trp 179 } 51.490, 21.645, 6.241 { ca pro 180 } P 49.597, 27.052, 3.386 { cb pro 180 } 51.113, 26.899, 3.263 { cg pro 180 } 51.464, 26.017, 4.387 { cd pro 180 } 50.645, 26.602, 5.495 { n pro 180 } P 49.366, 26.840, 4.816 { cd pro 180 } 50.645, 26.602, 5.495 { ca asp 181 } P 48.095, 25.829, 0.110 { cb asp 181 } 47.942, 26.740, -1.120 { cg asp 181 } 46.550, 26.667, -1.756 { od1 asp 181 } 45.613, 26.120, -1.131 { cg asp 181 } P 46.550, 26.667, -1.756 { od2 asp 181 } 46.396, 27.185, -2.886 { ca phe 182 } P 51.289, 23.852, -0.594 { cb phe 182 } 51.881, 24.015, -2.004 { cg phe 182 } 50.873, 23.896, -3.104 { cd1 phe 182 } 50.553, 22.654, -3.638 { ce1 phe 182 } 49.571, 22.529, -4.619 { cz phe 182 } 48.903, 23.655, -5.070 { cg phe 182 } P 50.873, 23.896, -3.104 { cd2 phe 182 } 50.200, 25.020, -3.568 { ce2 phe 182 } 49.217, 24.908, -4.546 { cz phe 182 } 48.903, 23.655, -5.070 { ca his 214 } P 41.059, 16.506, 11.819 { cb his 214 } 39.591, 16.110, 11.550 { cg his 214 } 38.680, 17.269, 11.273 { nd1 his 214 } 38.738, 18.000, 10.105 { ce1 his 214 } 37.818, 18.947, 10.134 { ne2 his 214 } 37.165, 18.856, 11.276 { ce1 his 214 } 37.818, 18.947, 10.134 { cg his 214 } P 38.680, 17.269, 11.273 { cd2 his 214 } 37.683, 17.815, 12.007 { ne2 his 214 } 37.165, 18.856, 11.276 { ce1 his 214 } 37.818, 18.947, 10.134 @vectorlist {sc1} color= orange master={Sidechains} { ca cys 215 } P 42.187, 18.019, 8.511 { cb cys 215 } 43.678, 17.975, 8.174 { sg cys 215 } 44.511, 16.444, 8.616 @vectorlist {sc1} color= blue master={Sidechains} { ca ser 216 } P 41.047, 16.300, 5.310 { cb ser 216 } 41.580, 16.551, 3.893 { og ser 216 } 40.544, 16.390, 2.932 { ca ala 217 } P 42.221, 12.739, 6.125 { cb ala 217 } 43.335, 12.040, 5.330 { ca ile 219 } P 46.805, 12.511, 9.496 { cb ile 219 } 46.967, 11.225, 8.642 { cg1 ile 219 } 47.075, 11.567, 7.154 { cd1 ile 219 } 47.218, 10.358, 6.275 { cb ile 219 } P 46.967, 11.225, 8.642 { cg2 ile 219 } 45.810, 10.277, 8.886 @vectorlist {sc1} color= yellow master={Sidechains} { ca arg 221 } P 48.489, 18.249, 9.840 { cb arg 221 } 47.643, 19.386, 9.291 { cg arg 221 } 48.034, 19.740, 7.879 { cd arg 221 } 47.555, 21.104, 7.510 { ne arg 221 } 46.197, 21.126, 6.998 { cz arg 221 } 45.864, 21.611, 5.807 { nh1 arg 221 } 46.788, 22.110, 4.989 { cz arg 221 } P 45.864, 21.611, 5.807 { nh2 arg 221 } 44.595, 21.635, 5.447 @vectorlist {sc1} color= cyan master={Sidechains} { ca gln 262 } P 52.725, 12.668, 5.270 { cb gln 262 } 51.379, 12.654, 4.557 { cg gln 262 } 50.363, 11.741, 5.247 { cd gln 262 } 50.776, 10.250, 5.302 { oe1 gln 262 } 50.000, 9.380, 4.909 { cd gln 262 } P 50.776, 10.250, 5.302 { ne2 gln 262 } 51.953, 9.954, 5.850 @vectorlist {sc1} color= blue master={Sidechains} { ca thr 263 } P 55.744, 14.555, 3.959 { cb thr 263 } 55.351, 15.820, 3.135 { og1 thr 263 } 55.187, 16.951, 4.004 { cb thr 263 } P 55.351, 15.820, 3.135 { cg2 thr 263 } 54.045, 15.595, 2.388 { ca ala 264 } P 59.350, 14.845, 5.151 { cb ala 264 } 60.557, 14.469, 4.339 { ca asp 265 } P 58.634, 18.562, 4.702 { cb asp 265 } 57.773, 19.075, 3.533 { cg asp 265 } 57.896, 20.576, 3.309 { od1 asp 265 } 58.888, 21.178, 3.794 { cg asp 265 } P 57.896, 20.576, 3.309 { od2 asp 265 } 57.002, 21.152, 2.631 { ca gln 266 } P 56.077, 18.318, 7.521 { cb gln 266 } 54.764, 17.531, 7.466 { cg gln 266 } 53.544, 18.397, 7.143 { cd gln 266 } 52.354, 17.600, 6.614 { oe1 gln 266 } 52.290, 16.373, 6.747 { cd gln 266 } P 52.354, 17.600, 6.614 { ne2 gln 266 } 51.417, 18.298, 5.983 @subgroup {loops} @vectorlist {wpd1_1} instance= {wpd1} color= green master={WPD Loop} @vectorlist {p-site1_1} instance= {p-site1} color= pink master={P-site} @group {bound} dominant animate @vectorlist {ca-ca2} color= white master={Mainchain} { ca arg 45 } P 36.575, 10.024, 2.475 { ca tyr 46 } 39.747, 8.357, 1.171 { ca arg 47 } 40.607, 4.837, 0.065 { ca asp 48 } 44.189, 5.070, 1.242 { ca glu 115 } P 41.306, 24.233, -0.389 { ca lys 116 } 42.849, 24.275, -3.855 { ca gly 117 } 39.472, 25.024, -5.358 { ca ser 118 } 38.196, 21.731, -3.935 { ca leu 119 } 35.911, 20.998, -0.992 { ca lys 120 } 38.111, 19.207, 1.518 @vectorlist {wpd2} color= white { ca trp 179 } P 47.880, 26.289, 6.806 { ca pro 180 } 49.307, 26.709, 3.247 { ca asp 181 } 47.917, 24.966, 0.152 { ca phe 182 } 51.350, 23.585, -0.567 { ca gly 183 } 54.179, 23.128, 1.879 @vectorlist {p-site2} color= white { ca his 214 } P 41.080, 16.507, 11.840 { ca cys 215 } 42.106, 17.967, 8.439 { ca ser 216 } 40.889, 16.318, 5.248 { ca ala 217 } 42.492, 12.882, 5.521 { ca gly 218 } 43.020, 13.733, 9.159 @vectorlist {ca-ca2b} color= white { ca ile 219 } 46.635, 12.516, 9.263 { ca gly 220 } 48.964, 15.039, 7.663 { ca arg 221 } 48.252, 18.244, 9.532 { ca gln 262 } P 52.458, 12.900, 4.972 { ca thr 263 } 55.662, 14.540, 3.803 { ca ala 264 } 59.279, 14.866, 4.962 { ca asp 265 } 58.516, 18.594, 4.733 { ca gln 266 } 55.921, 18.316, 7.524 @subgroup {sidechain2} @vectorlist {sc2} color= blue master={Sidechains} { ca arg 45 } P 36.575, 10.024, 2.475 { cb arg 45 } 36.991, 11.278, 3.239 { cg arg 45 } 37.488, 12.390, 2.357 { cd arg 45 } 37.818, 13.583, 3.176 { ne arg 45 } 36.627, 14.101, 3.831 { cz arg 45 } 35.629, 14.692, 3.189 { nh1 arg 45 } 35.678, 14.832, 1.875 { cz arg 45 } P 35.629, 14.692, 3.189 { nh2 arg 45 } 34.599, 15.187, 3.861 { ca tyr 46 } P 39.747, 8.357, 1.171 { cb tyr 46 } 41.059, 9.077, 1.544 { cg tyr 46 } 41.031, 10.575, 1.335 { cd1 tyr 46 } 40.624, 11.124, 0.117 { ce1 tyr 46 } 40.547, 12.519, -0.067 { cz tyr 46 } 40.881, 13.380, 0.988 { oh tyr 46 } 40.783, 14.755, 0.827 { cg tyr 46 } P 41.031, 10.575, 1.335 { cd2 tyr 46 } 41.368, 11.449, 2.373 { ce2 tyr 46 } 41.293, 12.850, 2.208 { cz tyr 46 } 40.881, 13.380, 0.988 { ca arg 47 } P 40.607, 4.837, 0.065 { cb arg 47 } 40.638, 4.318, -1.383 { cg arg 47 } 41.460, 5.167, -2.351 { cd arg 47 } 42.238, 4.316, -3.349 { ne arg 47 } 43.653, 4.239, -2.983 { cz arg 47 } 44.558, 5.175, -3.267 { nh1 arg 47 } 44.213, 6.273, -3.931 { cz arg 47 } P 44.558, 5.175, -3.267 { nh2 arg 47 } 45.813, 5.021, -2.865 { ca asp 48 } P 44.189, 5.070, 1.242 { cb asp 48 } 45.372, 5.415, 0.318 { cg asp 48 } 45.283, 6.809, -0.276 { od1 asp 48 } 44.238, 7.142, -0.888 { cg asp 48 } P 45.283, 6.809, -0.276 { od2 asp 48 } 46.281, 7.558, -0.155 { ca glu 115 } P 41.306, 24.233, -0.389 { cb glu 115 } 42.185, 23.547, 0.660 { cg glu 115 } 42.057, 24.140, 2.055 { cd glu 115 } 42.862, 23.380, 3.093 { oe1 glu 115 } 42.646, 22.154, 3.225 { cd glu 115 } P 42.862, 23.380, 3.093 { oe2 glu 115 } 43.701, 24.010, 3.780 { ca lys 116 } P 42.849, 24.275, -3.855 { cb lys 116 } 43.688, 23.002, -3.879 { cg lys 116 } 45.022, 23.170, -3.219 { cd lys 116 } 45.783, 21.879, -3.176 { ce lys 116 } 47.088, 22.095, -2.466 { nz lys 116 } 47.878, 20.849, -2.342 { ca ser 118 } P 38.196, 21.731, -3.935 { cb ser 118 } 39.118, 20.518, -4.074 { og ser 118 } 39.767, 20.487, -5.331 { ca leu 119 } P 35.911, 20.998, -0.992 { cb leu 119 } 34.420, 20.728, -1.129 { cg leu 119 } 33.661, 21.827, -1.855 { cd1 leu 119 } 32.311, 21.318, -2.278 { cg leu 119 } P 33.661, 21.827, -1.855 { cd2 leu 119 } 33.552, 23.045, -0.956 { ca lys 120 } P 38.111, 19.207, 1.518 { cb lys 120 } 39.435, 19.792, 2.000 { cg lys 120 } 40.326, 20.285, 0.875 { cd lys 120 } 40.568, 19.197, -0.154 { ce lys 120 } 41.473, 19.689, -1.263 { nz lys 120 } 41.695, 18.637, -2.289 { ca trp 179 } P 47.880, 26.289, 6.806 { cb trp 179 } 47.385, 24.944, 7.323 { cg trp 179 } 48.471, 24.085, 7.857 { cd1 trp 179 } 48.796, 23.883, 9.173 { ne1 trp 179 } 49.852, 23.008, 9.271 { ce2 trp 179 } 50.230, 22.630, 8.010 { ne1 trp 179 } 49.852, 23.008, 9.271 { cg trp 179 } P 48.471, 24.085, 7.857 { cd2 trp 179 } 49.378, 23.293, 7.094 { ce2 trp 179 } 50.230, 22.630, 8.010 { cz2 trp 179 } 51.243, 21.768, 7.600 { ch2 trp 179 } 51.400, 21.573, 6.250 { cd2 trp 179 } P 49.378, 23.293, 7.094 { ce3 trp 179 } 49.556, 23.078, 5.723 { cz3 trp 179 } 50.568, 22.219, 5.311 { ch2 trp 179 } 51.400, 21.573, 6.250 { ca pro 180 } P 49.307, 26.709, 3.247 { cb pro 180 } 50.831, 26.827, 3.130 { cg pro 180 } 51.327, 26.177, 4.364 { cd pro 180 } 50.385, 26.723, 5.397 { n pro 180 } P 49.096, 26.631, 4.696 { cd pro 180 } 50.385, 26.723, 5.397 { ca asp 181 } P 47.917, 24.966, 0.152 { cb asp 181 } 47.535, 25.677, -1.148 { cg asp 181 } 46.051, 25.989, -1.239 { od1 asp 181 } 45.261, 25.438, -0.435 { cg asp 181 } P 46.051, 25.989, -1.239 { od2 asp 181 } 45.674, 26.779, -2.135 { ca phe 182 } P 51.350, 23.585, -0.567 { cb phe 182 } 51.890, 23.796, -1.988 { cg phe 182 } 50.909, 23.429, -3.073 { cd1 phe 182 } 50.722, 22.104, -3.444 { ce1 phe 182 } 49.812, 21.761, -4.458 { cz phe 182 } 49.084, 22.753, -5.101 { cg phe 182 } P 50.909, 23.429, -3.073 { cd2 phe 182 } 50.172, 24.411, -3.726 { ce2 phe 182 } 49.262, 24.079, -4.736 { cz phe 182 } 49.084, 22.753, -5.101 { ca his 214 } P 41.080, 16.507, 11.840 { cb his 214 } 39.592, 16.145, 11.630 { cg his 214 } 38.711, 17.307, 11.284 { nd1 his 214 } 38.633, 17.827, 10.010 { ce1 his 214 } 37.771, 18.826, 9.994 { ne2 his 214 } 37.286, 18.974, 11.212 { ce1 his 214 } 37.771, 18.826, 9.994 { cg his 214 } P 38.711, 17.307, 11.284 { cd2 his 214 } 37.857, 18.037, 12.037 { ne2 his 214 } 37.286, 18.974, 11.212 { ce1 his 214 } 37.771, 18.826, 9.994 @vectorlist {sc1} color= orange master={Sidechains} { ca cys 215 } P 42.106, 17.967, 8.439 { cb cys 215 } 43.564, 17.770, 8.050 { sg cys 215 } 44.380, 16.624, 9.164 @vectorlist {sc2} color= blue master={Sidechains} { ca ser 216 } P 40.889, 16.318, 5.248 { cb ser 216 } 41.378, 16.713, 3.853 { og ser 216 } 40.407, 16.364, 2.874 { ca ala 217 } P 42.492, 12.882, 5.521 { cb ala 217 } 43.858, 12.478, 4.965 { ca ile 219 } P 46.635, 12.516, 9.263 { cb ile 219 } 46.845, 11.232, 8.401 { cg1 ile 219 } 46.849, 11.580, 6.907 { cd1 ile 219 } 46.864, 10.369, 6.010 { cb ile 219 } P 46.845, 11.232, 8.401 { cg2 ile 219 } 45.791, 10.177, 8.727 @vectorlist {sc1} color=yellow master={Sidechains} { ca arg 221 } P 48.252, 18.244, 9.532 { cb arg 221 } 47.372, 19.365, 8.995 { cg arg 221 } 47.933, 19.960, 7.729 { cd arg 221 } 47.023, 21.003, 7.168 { ne arg 221 } 45.901, 20.387, 6.488 { cz arg 221 } 45.266, 20.934, 5.456 { nh1 arg 221 } 45.649, 22.124, 4.986 { cz arg 221 } P 45.266, 20.934, 5.456 { nh2 arg 221 } 44.250, 20.278, 4.884 @vectorlist {sc1} color= cyan master={Sidechains} { ca gln 262 } P 52.458, 12.900, 4.972 { cb gln 262 } 51.328, 13.555, 4.187 { cg gln 262 } 49.987, 13.468, 4.845 { cd gln 262 } 49.353, 12.124, 4.650 { oe1 gln 262 } 48.291, 12.017, 4.044 { cd gln 262 } P 49.353, 12.124, 4.650 { ne2 gln 262 } 50.011, 11.073, 5.141 @vectorlist {sc1} color= blue master={Sidechains} { ca thr 263 } P 55.662, 14.540, 3.803 { cb thr 263 } 55.371, 15.787, 2.923 { og1 thr 263 } 55.294, 16.965, 3.745 { cb thr 263 } P 55.371, 15.787, 2.923 { cg2 thr 263 } 54.035, 15.627, 2.202 { ca ala 264 } P 59.279, 14.866, 4.962 { cb ala 264 } 60.491, 14.487, 4.151 { ca asp 265 } P 58.516, 18.594, 4.733 { cb asp 265 } 57.745, 19.216, 3.549 { cg asp 265 } 57.985, 20.718, 3.399 { od1 asp 265 } 59.129, 21.181, 3.658 { cg asp 265 } P 57.985, 20.718, 3.399 { od2 asp 265 } 57.024, 21.432, 3.004 { ca gln 266 } P 55.921, 18.316, 7.524 { cb gln 266 } 54.598, 17.544, 7.472 { cg gln 266 } 53.501, 18.228, 6.654 { cd gln 266 } 52.254, 17.362, 6.485 { oe1 gln 266 } 52.303, 16.134, 6.661 { cd gln 266 } P 52.254, 17.362, 6.485 { ne2 gln 266 } 51.133, 17.993, 6.121 @subgroup {het groups} @vectorlist {ht} color= red { w wo4 300 } P 45.551, 15.901, 5.801 { w wo4 300 } 45.551, 15.901, 5.801 { o1 wo4 300 } 44.167, 16.434, 5.404 { w wo4 300 } P 45.551, 15.901, 5.801 { o2 wo4 300 } 46.400, 16.950, 6.510 { w wo4 300 } P 45.551, 15.901, 5.801 { o3 wo4 300 } 46.293, 15.265, 4.664 { w wo4 300 } P 45.551, 15.901, 5.801 { o4 wo4 300 } 45.248, 14.848, 6.868 @subgroup {loops} @vectorlist {wpd2_2} instance= {wpd2} color= green master={WPD Loop} @vectorlist {p-site2_2} instance= {p-site2} color= pink master={P-site}