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