Atome 2 : Comparative Modeling, Annotation, Complexes Prediction & Inverse Screening of Study :
CASP10

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Tab legend :
    Full name of ligand selected in the comparative docking column:

    General color information : Quality: [ Good | Correct | Uncertain ]
Structural Alignment (SA)3D Modeling AnnotationLigands from PDB templatesPredicted Complexes - Kd:[ ‹nMol | ‹μMol | ‹mMol ]




 Query Sequence Significants
SA found		 Seq. Ident. 3D Core
(QMean Score)		 Modeller
(QMean Score)		 Classification code

 BSite
Prediction		 Ligands
Selected		 Procognate
Selected		 Complexes by comparative docking
(ligands from PDB templates)

 Complexes Prediction by Screening
(Candidate ligands / user input)


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 [Nb of SA]
 [Avg. (Max)]
 [Avg. (Max)]
 [Avg. (Max)]
 Main Code [Occurrence/SA]
 [Name]
 [Number]
 [Number]
 Distribution of CDocking Kd
 Reliab. Kd (Measure)
OK/All
1T07461 18% (24%) 0.110 (0.245) 0.206 (0.257)-00 - / - / - ---
2T066417 27% (41%) 0.155 (0.604) 0.496 (0.607)-20 - / - / - ---
3T065718 32% (52%) 0.436 (0.542) 0.399 (0.516)PF00018 [12/54]C2_S1140 - / - / 20 ---
4T06606 29% (40%) 0.361 (0.473) 0.346 (0.440)PF00018 [20/58]C2_S1100 - / - / 3 ---
5T071017 27% (33%) 0.479 (0.556) 0.449 (0.540)PF00023 [13/56]50 - / - / - ---
6T064720 37% (46%) 0.610 (0.732) 0.592 (0.748)PF00036 [4/51]C1_S170 - / - / 5 ---
7T071613 31% (52%) 0.515 (0.693) 0.532 (0.682)PF00046 [9/57]C1_S1220 - / - / 1 ---
8T07532 27% (41%) 0.160 (0.489) 0.191 (0.505)PF00056 [6/30]33 - / - / - ---
9T07350 24% (32%) 0.004 (0.066) 0.008 (0.066)PF00067 [3/9]C8_S110 - / - / 2 ---
10T06680 27% (45%) 0.252 (0.590) 0.229 (0.649)PF00084 [2/24]80 - / - / - ---
11T070619 18% (30%) 0.430 (0.538) 0.403 (0.552)PF00092 [18/44]00 - / - / - ---
12T068620 18% (28%) 0.366 (0.432) 0.346 (0.433)PF00092 [25/47]00 - / - / - ---
13T068720 17% (29%) 0.416 (0.536) 0.395 (0.536)PF00092 [25/50]00 - / - / - ---
14T06490 19% (38%) 0.028 (0.581) 0.125 (0.353)PF00101 [4/23]41 - / - / - ---
15T073820 32% (37%) 0.584 (0.636) 0.580 (0.670)PF00106 [26/59]C2_S14027 13 / 58 / 38 ---
16T070320 17% (29%) 0.530 (0.625) 0.533 (0.647)PF00144 [8/54]C2_S1291 - / - / 5 ---
17T07222 18% (32%) 0.257 (0.517) 0.234 (0.519)PF00147 [4/26]60 - / - / - ---
18T073214 13% (28%) 0.171 (0.252) 0.187 (0.312)PF00149 [13/37]32 - / - / - ---
19T06463 18% (41%) 0.666 (0.857) 0.560 (0.800)PF00150 [6/44]00 - / - / - ---
20T06487 37% (46%) 0.337 (0.596) 0.347 (0.465)PF00166 [22/38]00 - / - / - ---
21T066310 20% (35%) 0.285 (0.767) 0.312 (0.768)PF00170 [2/28]40 - / - / - ---
22T069220 27% (33%) 0.459 (0.495) 0.471 (0.511)PF00171 [27/52]C5_S1126 - / 5 / 25 ---
23T071520 20% (32%) 0.379 (0.483) 0.358 (0.483)PF00171 [28/51]C4_S132 - / - / 4 ---
24T06840 19% (41%) 0.071 (0.250) 0.102 (0.271)PF00175 [9/29]C3_S11313 - / - / 32 ---
25T071713 16% (40%) 0.081 (0.161) 0.082 (0.152)PF00188 [5/29]10 - / - / - ---
26T072411 19% (26%) 0.114 (0.252) 0.120 (0.258)PF00216 [10/21]40 - / - / - ---
27T066515 23% (43%) 0.610 (0.762) 0.556 (0.735)PF00249 [4/42]50 - / - / - ---
28T06777 28% (39%) 0.675 (0.859) 0.676 (0.845)PF00249 [9/51]C2_S1180 - / - / 3 ---
29T069720 22% (45%) 0.289 (0.510) 0.386 (0.537)PF00282 [13/54]C1_S13126 - / - / 2 ---
30T07119 70% (86%) 0.506 (0.671) 0.497 (0.741)PF00299 [26/37]00 - / - / - ---
31T07099 65% (90%) 0.545 (0.751) 0.539 (0.792)PF00299 [27/41]00 - / - / - ---
32T068320 19% (28%) 0.291 (0.432) 0.303 (0.428)PF00326 [17/51]C2_S1181 - / - / 2 ---
33T07054 12% (16%) 0.118 (0.258) 0.169 (0.293)PF00400 [6/12]00 - / - / - ---
34T06613 15% (38%) 0.190 (0.638) 0.233 (0.639)PF00505 [4/31]90 - / - / - ---
35T06910 15% (28%) 0.137 (0.208) 0.176 (0.324)PF00536 [3/13]00 - / - / - ---
36T06627 29% (34%) 0.653 (0.755) 0.671 (0.806)PF00550 [31/50]60 - / - / - ---
37T067220 23% (34%) 0.596 (0.688) 0.607 (0.685)PF00561 [15/58]C1_S1278 - / - / 1 ---
38T065219 34% (93%) 0.410 (0.735) 0.495 (0.767)PF00571 [3/52]C2_S180 - / 1 / 7 ---
39T065412 19% (30%) 0.310 (0.503) 0.337 (0.524)PF00578 [14/47]40 - / - / - ---
40T065116 19% (33%) 0.379 (0.517) 0.361 (0.522)PF00581 [9/49]70 - / - / - ---
41T07512 24% (48%) 0.450 (0.661) 0.415 (0.684)PF00627 [5/9]00 - / - / - ---
42T075415 30% (46%) 0.294 (0.486) 0.333 (0.486)PF00628 [14/56]160 - / - / - ---
43T07509 15% (24%) 0.184 (0.483) 0.329 (0.484)PF00657 [4/21]00 - / - / - ---
44T067920 16% (24%) 0.442 (0.599) 0.444 (0.610)PF00657 [5/36]80 - / - / - ---
45T069420 22% (29%) 0.357 (0.467) 0.389 (0.473)PF00704 [28/53]C3_S1310 - / - / 17 ---
46T07239 15% (25%) 0.482 (0.761) 0.500 (0.762)PF00790 [8/36]C4_S130 - / - / 2 ---
47T070819 23% (31%) 0.422 (0.508) 0.434 (0.509)PF00857 [13/51]C5_S1100 - / - / 1 ---
48T07452 9% (12%) 0.292 (0.371) 0.294 (0.420)PF00857 [3/9]00 - / - / - ---
49T06746 29% (52%) 0.287 (0.560) 0.413 (0.541)PF00877 [3/28]C8_S130 - / - / 4 ---
50T07445 10% (19%) 0.152 (0.282) 0.197 (0.326)PF00881 [3/8]C7_S170 - / - / 9 ---
51T069614 22% (40%) 0.326 (0.505) 0.409 (0.506)PF00903 [14/46]40 - / - / - ---
52T07420 12% (33%) 0.105 (0.253) 0.109 (0.253)PF00957 [2/11]10 - / - / - ---
53T075615 18% (37%) 0.175 (0.290) 0.197 (0.399)PF01022 [5/45]10 - / - / - ---
54T068215 24% (31%) 0.247 (0.401) 0.281 (0.407)PF01036 [28/48]C2_S1810 - / 137 / 26 ---
55T069920 27% (31%) 0.394 (0.464) 0.406 (0.501)PF01128 [26/55]C1_S12014 - / 5 / 23 ---
56T07280 11% (22%) 0.142 (0.266) 0.108 (0.245)PF01157 [1/19]00 - / - / - ---
57T070120 21% (32%) 0.326 (0.475) 0.472 (0.580)PF01261 [20/48]C2_S1130 - / - / 8 ---
58T07274 23% (42%) 0.187 (0.536) 0.243 (0.528)PF01264 [6/24]00 - / - / - ---
59T06694 21% (40%) 0.363 (0.593) 0.269 (0.534)PF01264 [6/28]10 - / - / - ---
60T069820 15% (35%) 0.354 (0.507) 0.373 (0.510)PF01395 [26/49]C6_S1170 - / - / 1 ---
61T07004 24% (36%) 0.269 (0.558) 0.277 (0.526)PF01417 [2/22]30 - / - / - ---
62T07250 30% (30%) 0.022 (0.036) 0.026 (0.040)PF01433 [13/13]00 - / - / - ---
63T07269 14% (20%) 0.172 (0.273) 0.203 (0.315)PF01433 [8/10]C4_S1102 - / - / 13 ---
64T07494 17% (52%) 0.159 (0.446) 0.297 (0.482)PF01532 [3/7]C3_S141 - / - / 2 ---
65T07125 36% (56%) 0.205 (0.463) 0.317 (0.466)PF01541 [2/11]C7_S140 - / 1 / 3 ---
66T067115 15% (31%) 0.248 (0.605) 0.227 (0.343)PF01582 [11/48]00 - / - / - ---
67T071320 11% (32%) 0.091 (0.187) 0.095 (0.183)PF01582 [12/38]00 - / - / - ---
68T069018 14% (29%) 0.179 (0.333) 0.187 (0.334)PF01582 [13/46]20 - / - / - ---
69T065317 16% (32%) 0.303 (0.419) 0.261 (0.371)PF01582 [16/50]10 - / - / - ---
70T06660 21% (39%) 0.038 (0.316) 0.130 (0.382)PF02028 [2/16]00 - / - / - ---
71T07434 14% (18%) 0.243 (0.378) 0.227 (0.329)PF02136 [3/26]20 - / - / - ---
72T073013 15% (33%) 0.167 (0.344) 0.178 (0.344)PF02221 [4/33]60 - / - / - ---
73T06593 29% (33%) 0.397 (0.557) 0.395 (0.550)PF02357 [4/9]00 - / - / - ---
74T068516 13% (25%) 0.233 (0.387) 0.261 (0.421)PF02518 [9/32]43 - / - / - ---
75T075820 25% (33%) 0.408 (0.473) 0.424 (0.479)PF02771 [31/57]C1_S12818 - / 65 / 28 ---
76T070711 13% (18%) 0.192 (0.349) 0.230 (0.333)PF02837 [3/30]C7_S180 - / - / 3 ---
77T073320 22% (39%) 0.267 (0.426) 0.388 (0.501)PF02894 [27/52]C3_S1228 1 / 5 / 16 ---
78T073619 12% (21%) 0.217 (0.415) 0.239 (0.341)PF02982 [3/32]C6_S140 - / - / 2 ---
79T075219 13% (24%) 0.201 (0.421) 0.273 (0.425)PF02982 [3/35]C2_S1110 - / - / 5 ---
80T075720 14% (38%) 0.173 (0.221) 0.247 (0.441)PF03061 [8/30]41 - / - / - ---
81T06951 24% (38%) 0.108 (0.367) 0.108 (0.352)PF03074 [4/37]40 - / - / - ---
82T070220 21% (32%) 0.266 (0.507) 0.347 (0.514)PF03807 [6/50]C3_S11412 - / 3 / 20 ---
83T07400 13% (53%) 0.173 (0.329) 0.168 (0.333)PF03882 [1/16]30 - / - / - ---
84T06893 24% (41%) 0.103 (0.431) 0.174 (0.419)PF03888 [1/12]00 - / - / - ---
85T07319 31% (65%) 0.360 (0.683) 0.391 (0.654)PF03957 [4/35]250 - / - / - ---
86T06730 13% (24%) 0.276 (0.462) 0.228 (0.485)PF04200 [1/13]20 - / - / - ---
87T06449 18% (34%) 0.236 (0.619) 0.373 (0.619)PF04355 [2/29]00 - / - / - ---
88T06814 19% (44%) 0.134 (0.457) 0.210 (0.452)PF04444 [4/34]33 - / - / - ---
89T067018 16% (26%) 0.297 (0.462) 0.346 (0.471)PF04560 [1/36]10 - / - / - ---
90T073711 30% (100%) 0.118 (0.197) 0.117 (0.197)PF04777 [18/33]C4_S1110 14 / 23 / 17 ---
91T06800 27% (44%) 0.432 (0.703) 0.429 (0.707)PF04810 [6/36]00 - / - / - ---
92T069312 21% (37%) 0.148 (0.302) 0.180 (0.389)PF05185 [7/52]C1_S11511 - / 1 / 26 ---
93T07340 23% (37%) 0.126 (0.330) 0.129 (0.339)PF05889 [3/35]80 - / - / - ---
94T066720 15% (22%) 0.468 (0.600) 0.479 (0.648)PF06821 [2/35]C3_S152 - / - / 1 ---
95T071419 27% (51%) 0.415 (0.623) 0.459 (0.630)PF07679 [5/57]00 - / - / - ---
96T071813 29% (37%) 0.633 (0.770) 0.643 (0.861)PF07679 [7/60]10 - / - / - ---
97T072915 24% (43%) 0.527 (0.720) 0.566 (0.754)PF07679 [8/60]10 - / - / - ---
98T06760 29% (47%) 0.164 (0.395) 0.259 (0.402)PF07973 [2/15]00 - / - / - ---
99T07410 22% (43%) 0.022 (0.253) 0.045 (0.247)PF07991 [2/13]00 - / - / - ---
100T072120 21% (32%) 0.365 (0.455) 0.362 (0.478)PF07992 [24/58]C2_S13636 4 / 31 / 36 ---
101T064518 25% (35%) 0.100 (0.405) 0.286 (0.399)PF08124 [1/34]40 - / - / - ---
102T065020 37% (46%) 0.434 (0.484) 0.379 (0.461)PF08191 [30/52]30 - / - / - ---
103T068815 22% (29%) 0.367 (0.434) 0.308 (0.411)PF08191 [31/60]20 - / - / - ---
104T070417 19% (44%) 0.151 (0.543) 0.292 (0.544)PF08241 [2/50]C2_S11814 - / 6 / 33 ---
105T065516 21% (35%) 0.347 (0.539) 0.386 (0.543)PF08327 [2/48]30 - / - / - ---
106T065617 18% (28%) 0.373 (0.504) 0.368 (0.547)PF08327 [3/40]20 - / - / - ---
107T071918 13% (20%) 0.116 (0.257) 0.132 (0.246)PF08758 [15/32]40 - / - / - ---
108T06780 27% (40%) 0.341 (0.779) 0.351 (0.779)PF08912 [7/43]30 - / - / - ---
109T07399 14% (25%) 0.023 (0.117) 0.027 (0.117)PF09251 [4/15]30 - / - / - ---
110T07207 16% (28%) 0.112 (0.280) 0.140 (0.281)PF09588 [2/17]10 - / - / - ---
111T065820 28% (33%) 0.423 (0.488) 0.416 (0.450)PF10633 [11/50]C6_S12510 - / 5 / 33 ---
112T06756 30% (46%) 0.359 (0.594) 0.404 (0.594)PF11928 [6/56]C4_S1180 - / - / 2 ---
113T07470 13% (18%) 0.087 (0.184) 0.260 (0.286)PF12393 [1/6]10 - / - / - ---
114T075510 24% (35%) 0.149 (0.254) 0.171 (0.391)PF12849 [15/48]00 - / - / - ---