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)
1PF00026_CATE_HUMAN12 100% 0.402 PF00026 C2_S127 - (0)10 6 / 2 / 7 6 2 -1.00
2PF00018_LCK_MOUSE58 97% 0.568 PF00018 C2_S173 - (4)20 23 / 30 / 5 20 2 -1.00
3PF00069_CDC2H_PLAF719 100% 0.584 PF00069 C1_S134 - (6)18 1 / 3 / 17 10 3 -0.87
4PF00026_PENP_PENJA29 100% 0.820 PF00026 C5_S146 - (0)19 6 / 19 / 5 15 7 -0.76
5PF00069_PIM3_HUMAN42 75% 0.426 PF00069 C1_S185 - (14)20 - / 13 / 36 29 36 -0.71
6PF00069_CDKL1_HUMAN27 98% 0.436 PF00069 C1_S152 - (7)20 - / 12 / 15 16 3 -0.69
7PF00069_CLK3_HUMAN10 100% 0.335 PF00069 C1_S134 - (13)13 - / 8 / 5 7 10 -0.58
8PF00069_CDK5_HUMAN19 100% 0.520 PF00069 C1_S138 - (6)18 1 / 3 / 16 11 10 -0.57
9PF00067_CP2E1_HUMAN17 98% 0.514 PF00067 C7_S161 - (11)7 16 / - / 12 11 3 -0.50
10PF00069_CDK18_HUMAN26 77% 0.283 PF00069 C1_S138 - (8)20 1 / 12 / 12 18 19 -0.46
11PF00018_ITK_HUMAN45 100% 0.430 PF00018 C3_S157 - (3)20 5 / 26 / 14 27 67 -0.45
12PF00069_CDK17_HUMAN22 81% 0.301 PF00069 C1_S132 - (9)20 1 / 10 / 10 14 18 -0.45
13PF00069_ST32A_HUMAN14 100% 0.469 PF00433 C1_S144 - (10)15 - / 11 / 4 10 6 -0.44
14PF00069_KCC4_HUMAN16 100% 0.277 PF00069 C1_S136 - (11)17 - / 7 / 13 11 5 -0.42
15PF00069_KCC2B_HUMAN12 99% 0.259 PF00069 C1_S115 - (0)13 - / 2 / 10 7 3 -0.40
16PF00069_KAPCA_MOUSE65 100% 0.823 PF00069 C1_S1129 - (38)20 9 / 46 / 55 27 15 -0.39
17PF00026_RENI_HUMAN48 100% 0.440 PF00026 C5_S177 - (0)20 19 / 28 / 8 28 29 -0.38
18PF00069_MK08_MOUSE36 100% 0.469 PF00069 C1_S149 - (8)20 6 / 18 / 10 28 7 -0.36
19PF00061_RABP2_MOUSE34 93% 0.537 PF00061 C9_S145 - (0)20 - / 11 / 19 13 7 -0.32
20PF00069_PHKG2_HUMAN15 100% 0.362 PF00069 C1_S137 - (13)14 - / 5 / 13 9 15 -0.32
21PF00069_CDK3_HUMAN61 77% 0.561 PF00069 C1_S187 - (7)20 1 / 21 / 35 33 11 -0.32
22PF00069_CDK1_HUMAN23 66% 0.533 PF00069 C1_S141 - (7)20 1 / 4 / 20 13 80 -0.29
23PF00069_NEK6_HUMAN11 81% 0.420 PF00069 C1_S139 - (10)12 - / 6 / 6 9 7 -0.28
24PF00069_MP2K3_HUMAN18 84% 0.474 PF00069 C1_S155 - (23)20 3 / 21 / 8 7 11 -0.27
25PF00069_MYLK3_HUMAN16 70% 0.169 PF00069 C1_S128 - (11)15 - / 6 / 9 10 7 -0.25
26PF00069_KC1G3_HUMAN16 100% 0.330 PF00069 C1_S138 - (5)17 - / 10 / 11 15 13 -0.25
27PF00069_SRPK1_HUMAN7 100% 0.314 PF00069 C1_S127 - (6)10 - / 5 / 6 6 6 -0.22
28PF00069_CDK16_HUMAN25 99% 0.303 PF00069 C1_S138 - (9)20 1 / 12 / 10 17 34 -0.21
29PF00069_CLK1_HUMAN11 99% 0.345 PF00069 C1_S137 - (13)15 - / 8 / 8 9 23 -0.20
30PF00069_MK13_HUMAN24 100% 0.538 PF00069 C1_S136 - (6)20 2 / 16 / 6 20 5 -0.20
31PF00069_ST17A_HUMAN18 60% 0.281 PF00069 C1_S131 - (13)18 - / 6 / 11 11 9 -0.20
32PF00069_MRCKB_HUMAN16 100% 0.128 PF08912 C1_S120 - (4)15 - / 3 / 15 10 9 -0.19
33PF00069_GSK3A_HUMAN33 86% 0.589 PF00069 C1_S158 - (14)20 1 / 16 / 16 17 21 -0.19
34PF00069_MK12_HUMAN24 67% 0.549 PF00069 C1_S137 - (6)20 3 / 16 / 5 19 9 -0.19
35PF00069_AURKA_HUMAN54 100% 0.353 PF00069 C1_S175 - (10)20 5 / 42 / 6 37 168 -0.18
36PF00069_CSK22_HUMAN51 100% 0.682 PF00069 C1_S188 - (16)20 2 / 25 / 20 25 43 -0.15
37PF00069_CDK9_HUMAN18 99% 0.440 PF00069 C1_S128 - (7)19 1 / 6 / 11 14 44 -0.14
38PF00069_TTK_HUMAN7 100% 0.178 PF00069 C1_S135 - (10)10 1 / 4 / 7 7 15 -0.13
39PF00069_KC1D_BOVIN35 100% 0.568 PF00069 C1_S151 - (4)20 - / 31 / 6 15 27 -0.13
40PF00069_IKKE_HUMAN13 72% 0.430 PF00069 C1_S134 - (6)12 1 / 10 / 2 6 10 -0.12
41PF00069_MP2K6_HUMAN18 100% 0.396 PF00069 C1_S151 - (22)20 3 / 24 / 6 14 10 -0.11
42PF00069_PIM1_HUMAN49 100% 0.392 PF00069 C1_S1102 - (10)20 - / 27 / 38 41 178 -0.11
43PF00069_KCC1A_HUMAN23 100% 0.405 PF00069 C1_S144 - (14)20 - / 13 / 13 12 8 -0.10
44PF00069_M3K3_HUMAN14 40% 0.174 PF00069 C1_S130 - (7)17 2 / 7 / 6 11 7 -0.09
45PF00069_MK08_HUMAN37 100% 0.418 PF00069 C1_S148 - (7)20 6 / 19 / 10 29 55 -0.08
46PF00069_CDK8_HUMAN22 100% 0.394 PF00069 C1_S152 - (7)20 2 / 6 / 14 13 11 -0.08
47PF00069_CDKL3_HUMAN20 99% 0.285 PF00069 C1_S139 - (9)20 - / 11 / 12 15 4 -0.08
48PF00026_BACE1_HUMAN47 100% 0.613 PF00026 C7_S166 - (0)20 17 / 16 / 13 25 43 -0.07
49PF00069_CDK7_HUMAN17 100% 0.424 PF00069 C1_S132 - (9)15 1 / 2 / 13 8 12 -0.06
50PF00069_MK03_HUMAN46 88% 0.693 PF00069 C1_S182 - (15)20 2 / 23 / 25 28 5 -0.04

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