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_NEK2_HUMAN19 100% 0.312 PF00069 C1_S144 - (0)20 1 / 15 / 4 16 23 0.38
2PF00144_AMPC_CITFR55 97% 0.704 PF00144 C2_S178 - (1)20 - / - / 43 23--
3PF00693_KITH_HHV2322 77% 0.505 PF00693 C5_S146 - (40)20 1 / 4 / 23 13--
4PF00105_RXRG_HUMAN32 95% 0.363 PF00105 C5_S149 - (0)20 13 / 15 / 4 13--
5PF04886_MMP9_HUMAN24 99% 0.299 PF04886 C1_S133 - (0)20 - / 1 / 22 11--
6PF00069_GSK3B_HUMAN35 100% 0.676 PF00069 C1_S160 - (13)20 1 / 17 / 16 16 207 0.26
7PF01562_ADA17_RAT41 95% 0.172 PF01562 C4_S156 - (0)20 7 / 25 / 9 17--
8PF00069_NEK5_HUMAN21 62% 0.201 PF00069 C1_S144 - (7)20 1 / 12 / 9 17 15 0.06
9PF00018_TEC_HUMAN32 67% 0.312 PF00018 C3_S139 - (2)20 5 / 26 / 3 27 18 0.58
10PF00105_PPARG_MOUSE61 98% 0.442 PF00105 C5_S182 - (0)20 5 / 27 / 33 33--
11PF02898_NOS2_HUMAN40 100% 0.255 PF02898 C1_S1125 - (0)20 40 / - / 71 19--
12PF07647_EPHA3_HUMAN28 99% 0.181 PF00536 C2_S129 - (9)20 1 / 16 / 10 17--
13PF00186_DYR_MOUSE56 100% 0.694 PF00186 C3_S1129 - (72)20 52 / 34 / 17 33--
14PF00156_UMPS_HUMAN49 100% 0.534 PF00156 C3_S1103 - (98)20 - / 15 / 31 9--
15PF00069_GSK3B_RAT35 99% 0.680 PF00069 C1_S160 - (13)20 1 / 17 / 17 16--
16PF00089_TRYP_PIG41 100% 0.840 PF00089 C1_S159 - (0)20 2 / 4 / 28 15--
17PF00089_FA10_RABIT44 84% 0.295 PF00089 C3_S152 - (0)20 2 / 36 / 4 30--
18PF00069_CSK21_RAT49 100% 0.665 PF00069 C1_S185 - (14)20 3 / 22 / 20 22 25 0.03
19PF00248_AK1CL_MOUSE46 100% 0.627 PF00248 C7_S1102 - (78)20 40 / 7 / 19 14--
20PF00018_SRC_HUMAN63 100% 0.651 PF00018 C4_S175 - (4)20 19 / 35 / 9 32 253 0.29
21PF00018_HCK_HUMAN59 100% 0.664 PF00018 C4_S171 - (4)20 25 / 29 / 5 18 49 0.21
22PF00089_TRY1_RAT41 89% 0.533 PF00089 C1_S155 - (0)20 - / 5 / 28 10--
23PF00069_KGP1_HUMAN21 45% 0.242 PF00069 C2_S153 - (7)20 - / 21 / 15 20 4 0.53
24PF00105_PPARA_MOUSE30 92% 0.501 PF00105 C4_S167 - (0)20 6 / 13 / 11 14--
25PF01048_MTNN_ECOL636 100% 0.801 PF01048 C2_S168 - (35)20 - / 19 / 15 10--
26PF00105_VDR_MOUSE50 97% 0.299 PF00105 C4_S169 - (0)20 49 / 2 / - 42--
27PF00135_ACES_TORMA45 97% 0.716 PF00135 C2_S187 - (1)20 8 / 11 / 13 16--
28PF00092_ITAL_HUMAN23 100% 0.228 PF00092 C1_S126 - (0)20 1 / 15 / 6 10--
29PF00069_MP2K1_HUMAN37 100% 0.469 PF00069 C1_S186 - (33)20 5 / 40 / 17 10 22 0.30
30PF07647_EPHA3_MOUSE28 96% 0.175 PF00536 C2_S129 - (9)20 1 / 16 / 10 17--
31PF00156_HPRT_HUMAN25 100% 0.701 PF00156 C2_S149 - (31)20 - / 12 / 17 9--
32PF00098_POL_HV1N556 97% 0.309 PF00098 C5_S163 - (0)20 27 / 28 / 2 35--
33PF00248_ALDR_PIG68 100% 0.819 PF00248 C5_S1138 - (74)20 73 / 26 / 11 25--
34PF04095_NAMPT_HUMAN42 100% 0.537 PF04095 C1_S196 - (8)20 - / - / 15 8--
35PF00491_ARGI1_HUMAN50 100% 0.795 PF00491 C10_S150 - (22)20 - / - / 26 10--
36PF00433_KPCD_MOUSE22 71% 0.274 PF00433 C2_S148 - (11)20 - / 23 / 8 14--
37PF00233_PDE5A_BOVIN34 98% 0.205 PF00233 C3_S156 - (5)20 1 / 28 / 9 17--
38PF00069_KCC1A_HUMAN23 100% 0.405 PF00069 C1_S144 - (14)20 - / 13 / 13 12 8 -0.10
39PF00026_BACE1_MOUSE47 98% 0.613 PF00026 C6_S166 - (0)20 17 / 16 / 13 26--
40PF00233_PDE4B_RAT54 99% 0.352 PF00233 C7_S179 - (9)20 6 / 22 / 20 24--
41PF00069_CSK21_HUMAN49 100% 0.667 PF00069 C1_S184 - (14)20 3 / 22 / 19 22 84 0.34
42PF13733_B4GT1_BOVIN58 100% 0.597 PF13733 C1_S1139 - (88)20 - / 23 / 69 12--
43PF00254_FKB1B_HUMAN47 100% 0.765 PF00254 C2_S154 - (0)20 1 / 35 / 5 16--
44PF00069_CDPK4_PLAF728 77% 0.479 PF00069 C1_S141 - (9)20 1 / 17 / 12 18--
45PF00069_PIM1_HUMAN49 100% 0.392 PF00069 C1_S1102 - (10)20 - / 27 / 38 41 178 -0.11
46PF04886_MMP9_RAT24 83% 0.378 PF04886 C1_S133 - (0)20 - / 1 / 21 10--
47PF01030_INSR_RAT28 96% 0.170 PF01030 C2_S135 - (2)20 2 / 20 / 5 17--
48PF08127_CATB_HUMAN26 100% 0.563 PF08127 C1_S142 - (0)20 - / 1 / 24 12--
49PF00092_ITAL_MOUSE23 73% 0.326 PF00092 C4_S126 - (0)20 1 / 16 / 6 10--
50PF00069_MP2K1_MOUSE37 99% 0.470 PF00069 C1_S185 - (33)20 5 / 39 / 17 10--

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