Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
BDB (Jul 2014)

Download : Data.csv | 3D Models


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

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




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

Binding Site Ligands Found
(Procognate)
Profile Complexes by comparative docking
(ligands from PDB templates)

Targets
for screening
Screening
(Multi Mol2 user file : ALL)




Sort by entries

[Nb of SA]
[Best Ident]
[Best Score]
Main Code
[Name]
[Number]
[Number]
Distribution of CDocking pKd
[Number] Nb
R (BestAtome)
1PF00069_CHK1_HUMAN59 100% 0.296 PF00069 C1_S178 - (4)20 3 / 36 / 20 56 14 0.23
2PF00194_CAH2_RAT67 81% 0.582 PF00194 C7_S1100 - (3)20 - / 7 / 58 45--
3PF00069_AURKC_HUMAN65 84% 0.501 PF00069 C1_S184 - (12)20 5 / 45 / 16 44 49 0.41
4PF00105_VDR_MOUSE50 97% 0.299 PF00105 C4_S169 - (0)20 49 / 2 / - 42--
5PF00105_VDR_HUMAN50 99% 0.428 PF00105 C5_S168 - (0)20 48 / 2 / - 42--
6PF00105_VDR_PIG50 93% 0.435 PF00105 C5_S169 - (0)20 48 / 2 / - 42--
7PF00105_VDR_RAT50 99% 0.298 PF00105 C5_S169 - (0)20 49 / 2 / - 42--
8PF00105_VDR_BOVIN50 90% 0.420 PF00105 C4_S169 - (0)20 48 / 2 / - 42--
9PF00194_CAH2_HUMAN68 100% 0.873 PF00194 C6_S198 - (4)20 - / 5 / 57 42--
10PF00069_MK14_HUMAN51 100% 0.777 PF00069 C1_S169 - (5)20 13 / 25 / 16 41 271 0.12
11PF00069_PIM1_HUMAN49 100% 0.392 PF00069 C1_S1102 - (10)20 - / 27 / 38 41 178 -0.11
12PF00089_UROK_MOUSE55 71% 0.313 PF00089 C3_S1100 - (0)20 - / 11 / 49 40--
13PF00089_UROK_RAT57 71% 0.333 PF00089 C2_S193 - (0)20 - / 5 / 56 40--
14PF00194_CAH2_BOVIN61 100% 0.526 PF00194 C8_S194 - (3)20 - / 5 / 54 40--
15PF00069_KAPCB_RAT66 93% 0.794 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 3 1.00
16PF00069_AURKB_HUMAN63 99% 0.409 PF00069 C1_S187 - (13)20 7 / 40 / 17 39 23 0.39
17PF00186_DYR_PNECA47 100% 0.803 PF00186 C4_S1116 - (59)20 44 / 27 / 20 39--
18PF00069_KAPCB_HUMAN66 92% 0.801 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 12 0.39
19PF00069_AURKA_MOUSE54 98% 0.334 PF00069 C1_S176 - (10)20 8 / 40 / 4 38--
20PF00186_DYR_BOVIN66 89% 0.760 PF00186 C2_S1147 - (83)20 59 / 41 / 20 38--
21PF00233_PDE10_RAT55 99% 0.186 PF00233 C3_S170 - (8)20 9 / 27 / 19 38--
22PF00098_POL_HV1H258 100% 0.313 PF00098 C6_S166 - (0)20 28 / 28 / 3 38--
23PF00439_BRDT_HUMAN60 100% 0.111 PF00439 C6_S1101 - (0)20 1 / 30 / 25 38--
24PF00069_KAPCA_BOVIN66 100% 0.761 PF00069 C1_S1144 - (9)20 17 / 54 / 48 38 1 -
25PF00069_AURKA_HUMAN54 100% 0.353 PF00069 C1_S175 - (10)20 5 / 42 / 6 37 168 -0.18
26PF00233_PDE10_MOUSE55 96% 0.191 PF00233 C3_S170 - (8)20 9 / 27 / 19 37--
27PF00089_FA10_BOVIN50 100% 0.313 PF00089 C4_S156 - (0)20 2 / 42 / 4 37 129 0.05
28PF00186_DYR_HUMAN65 100% 0.848 PF00186 C4_S1146 - (84)20 58 / 44 / 16 37--
29PF00069_CDK2_HUMAN63 100% 0.809 PF00069 C1_S197 - (7)20 1 / 21 / 37 37 165 0.16
30PF00069_KAPCA_HUMAN66 99% 0.813 PF00069 C1_S1143 - (12)20 18 / 48 / 51 37 31 0.45
31PF01471_MMP12_HUMAN57 100% 0.543 PF01471 C3_S1123 - (0)20 7 / 27 / 29 36--
32PF00069_KAPCA_RAT66 99% 0.766 PF00069 C1_S1139 - (24)20 18 / 54 / 39 36--
33PF00069_MK11_MOUSE44 96% 0.498 PF00069 C1_S149 - (0)20 11 / 28 / 5 36--
34PF00186_DYR_CHICK65 100% 0.795 PF00186 C5_S1135 - (78)20 52 / 42 / 22 35--
35PF00098_POL_HV1N556 97% 0.309 PF00098 C5_S163 - (0)20 27 / 28 / 2 35--
36PF00233_PDE10_HUMAN55 100% 0.199 PF00233 C3_S170 - (8)20 8 / 24 / 23 34--
37PF00018_YES_HUMAN63 90% 0.640 PF00018 C2_S174 - (4)20 19 / 33 / 11 34 44 0.31
38PF00069_MK11_HUMAN41 99% 0.482 PF00069 C1_S152 - (5)20 14 / 23 / 4 34 29 0.53
39PF00089_FA10_RAT46 86% 0.307 PF00089 C4_S154 - (0)20 2 / 38 / 4 34--
40PF01471_MMP12_RABIT54 77% 0.501 PF01471 C2_S1130 - (0)20 6 / 32 / 32 34--
41PF00186_DYR_MOUSE56 100% 0.694 PF00186 C3_S1129 - (72)20 52 / 34 / 17 33--
42PF00105_PPARG_RAT61 99% 0.441 PF00105 C6_S182 - (0)20 5 / 27 / 33 33--
43PF00018_FGR_HUMAN66 79% 0.507 PF00018 C2_S176 - (4)20 20 / 33 / 12 33 45 0.25
44PF00105_PPARG_MOUSE61 98% 0.442 PF00105 C5_S182 - (0)20 5 / 27 / 33 33--
45PF00069_CSK2A_MAIZE60 100% 0.764 PF00069 C1_S1109 - (13)20 1 / 29 / 28 33 20 0.82
46PF00105_PPARG_CANFA61 100% 0.444 PF00105 C6_S183 - (0)20 5 / 27 / 33 33--
47PF00018_FGR_MOUSE65 79% 0.477 PF00018 C4_S174 - (4)20 20 / 32 / 12 33--
48PF00069_PIM3_RAT40 75% 0.436 PF00069 C1_S180 - (9)20 - / 23 / 27 33--
49PF00069_CDK3_HUMAN61 77% 0.561 PF00069 C1_S187 - (7)20 1 / 21 / 35 33 11 -0.32
50PF00112_CATK_HUMAN50 100% 0.538 PF00112 C4_S167 - (0)20 - / 10 / 37 33--

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