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