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