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_CDK19_HUMAN23 91% 0.369 PF00069 C1_S154 - (8)20 3 / 7 / 14 14 16 0.23
2PF00551_PUR3_ECOLI24 100% 0.883 PF00551 C5_S144 - (12)20 9 / 10 / 11 9--
3PF00089_FA10_BOVIN50 100% 0.313 PF00089 C4_S156 - (0)20 2 / 42 / 4 37 129 0.05
4PF00064_NRAM_INBVI23 98% 0.649 PF00064 C5_S123 - (9)20 - / 2 / 20 17--
5PF00433_AKT1_MOUSE29 98% 0.398 PF00433 C1_S162 - (8)20 4 / 40 / 10 21--
6PF07714_FGFR4_MOUSE54 75% 0.210 PF07714 C1_S156 - (26)20 - / 21 / 32 15--
7PF00089_TRY2_RAT41 100% 0.874 PF00089 C1_S156 - (0)20 - / 5 / 27 9--
8PF00071_RASN_HUMAN52 100% 0.620 PF00071 C1_S180 - (0)20 14 / 43 / 12 11--
9PF03414_BGAT_HUMAN57 100% 0.448 PF03414 C1_S1112 - (87)20 - / 24 / 57 15--
10PF01562_ADA17_HUMAN41 99% 0.165 PF01562 C4_S156 - (0)20 7 / 25 / 9 17--
11PF02146_SIR2_HUMAN28 100% 0.600 PF02146 C1_S169 - (22)20 14 / 13 / 8 9--
12PF04886_MMP9_RAT24 83% 0.378 PF04886 C1_S133 - (0)20 - / 1 / 21 10--
13PF00105_NR1H4_MOUSE35 98% 0.327 PF00105 C3_S158 - (0)20 30 / 3 / - 14--
14PF00069_MP2K2_HUMAN37 86% 0.500 PF00069 C1_S189 - (35)20 5 / 41 / 17 13 31 0.26
15PF00653_BIRC7_HUMAN39 100% 0.228 PF00653 C1_S151 - (0)20 - / 24 / 10 12--
16PF13419_HYES_RAT21 91% 0.558 PF13419 C1_S126 - (0)20 - / 13 / 8 16--
17PF00089_FA10_RAT46 86% 0.307 PF00089 C4_S154 - (0)20 2 / 38 / 4 34--
18PF00068_PA2A2_NAJNA33 96% 0.511 PF00068 C8_S146 - (12)20 - / 3 / 19 6--
19PF00105_ESR2_RAT62 100% 0.268 PF00105 C4_S1129 - (0)20 4 / 51 / 42 28--
20PF00069_AURKA_MOUSE54 98% 0.334 PF00069 C1_S176 - (10)20 8 / 40 / 4 38--
21PF00156_HPRT_HUMAN25 100% 0.701 PF00156 C2_S149 - (31)20 - / 12 / 17 9--
22PF00105_GCR_RAT37 95% 0.197 PF00105 C2_S186 - (0)20 11 / 28 / 14 15--
23PF00069_KAPCB_RAT66 93% 0.794 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 3 1.00
24PF00787_SGK3_HUMAN28 73% 0.321 PF00433 C2_S160 - (8)20 1 / 35 / 9 21--
25PF00069_AURKA_HUMAN54 100% 0.353 PF00069 C1_S175 - (10)20 5 / 42 / 6 37 168 -0.18
26PF00069_CDPK4_PLAF728 77% 0.479 PF00069 C1_S141 - (9)20 1 / 17 / 12 18--
27PF00112_CATF_HUMAN20 99% 0.340 PF00112 C3_S135 - (0)20 - / 7 / 13 13--
28PF00069_CDK3_HUMAN61 77% 0.561 PF00069 C1_S187 - (7)20 1 / 21 / 35 33 11 -0.32
29PF00233_PDE5A_HUMAN34 100% 0.211 PF00233 C3_S156 - (5)20 1 / 28 / 9 18--
30PF00194_CAH5A_HUMAN25 77% 0.389 PF00194 C2_S140 - (5)20 - / - / 22 13--
31PF00018_SRC_MOUSE62 100% 0.550 PF00018 C2_S174 - (4)20 19 / 35 / 9 30--
32PF01030_ERBB4_HUMAN56 100% 0.269 PF01030 C3_S161 - (13)20 13 / 23 / 19 24--
33PF04886_MMP9_MOUSE24 87% 0.362 PF04886 C1_S133 - (0)20 - / - / 17 8--
34PF07647_EPHA4_MOUSE28 100% 0.171 PF00536 C2_S128 - (10)20 1 / 14 / 11 15--
35PF00433_KPCB_RAT22 96% 0.370 PF00433 C1_S149 - (12)20 - / 24 / 10 14--
36PF07714_FAK1_HUMAN31 100% 0.308 PF07714 C1_S132 - (3)20 4 / 15 / 10 15--
37PF01048_MTNN_SHIB336 100% 0.801 PF01048 C2_S168 - (35)20 - / 19 / 15 10--
38PF00248_ALDR_RAT69 85% 0.874 PF00248 C7_S1144 - (76)20 75 / 26 / 10 28--
39PF00273_ALBU_MOUSE38 76% 0.556 PF00273 C4_S168 - (0)20 - / 6 / 19 11--
40PF08127_CATB_RAT26 99% 0.575 PF08127 C1_S142 - (0)20 - / 1 / 24 10--
41PF07714_VGFR2_DANRE31 74% 0.133 PF07686 C2_S133 - (0)20 22 / 9 / - 24--
42PF00069_CHK2_HUMAN31 100% 0.547 PF00069 C1_S141 - (9)20 1 / 14 / 15 26 19 0.10
43PF00186_DYR_PNECA47 100% 0.803 PF00186 C4_S1116 - (59)20 44 / 27 / 20 39--
44PF01048_MTNN_ECOL636 100% 0.801 PF01048 C2_S168 - (35)20 - / 19 / 15 10--
45PF00089_UROK_MOUSE55 71% 0.313 PF00089 C3_S1100 - (0)20 - / 11 / 49 40--
46PF00105_ESR1_MOUSE55 97% 0.276 PF00105 C5_S178 - (0)20 8 / 37 / 10 25--
47PF00069_CDK1_YEAST25 63% 0.493 PF00069 C1_S139 - (11)20 1 / 9 / 16 12--
48PF00248_AK1C1_HUMAN52 100% 0.855 PF00248 C8_S1121 - (85)20 49 / 8 / 31 26--
49PF00105_RXRG_RAT33 95% 0.359 PF00105 C4_S149 - (0)20 13 / 16 / 4 14--
50PF01833_MET_MOUSE44 98% 0.123 PF01833 C1_S157 - (0)20 30 / 12 / 2 31--

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