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