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)
1PF00017_ABL_MLVAB69 100% 0.437 PF00018 C2_S183 - (10)20 48 / 22 / 7 26--
2PF00248_AK1C2_HUMAN69 100% 0.824 PF00248 C6_S1154 - (106)20 65 / 9 / 35 28--
3PF00018_ABL1_HUMAN69 100% 0.318 PF00018 C3_S184 - (11)20 48 / 22 / 7 26 258 0.52
4PF00248_ALDR_RAT69 85% 0.874 PF00248 C7_S1144 - (76)20 75 / 26 / 10 28--
5PF00018_ABL1_MOUSE69 100% 0.320 PF00018 C3_S184 - (11)20 48 / 22 / 7 26--
6PF00018_ABL2_HUMAN69 100% 0.370 PF00018 C3_S181 - (9)20 40 / 28 / 7 24 40 0.28
7PF00194_CAH2_HUMAN68 100% 0.873 PF00194 C6_S198 - (4)20 - / 5 / 57 42--
8PF00248_ALDR_PIG68 100% 0.819 PF00248 C5_S1138 - (74)20 73 / 26 / 11 25--
9PF00248_AK1C3_HUMAN68 100% 0.815 PF00248 C8_S1153 - (106)16 66 / 18 / 29 27--
10PF00194_CAH2_RAT67 81% 0.582 PF00194 C7_S1100 - (3)20 - / 7 / 58 45--
11PF00071_RASH_HUMAN67 100% 0.713 PF00071 C1_S188 - (4)11 40 / 25 / 3 7--
12PF00069_KAPCB_RAT66 93% 0.794 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 3 1.00
13PF00069_KAPCA_RAT66 99% 0.766 PF00069 C1_S1139 - (24)20 18 / 54 / 39 36--
14PF00018_FGR_HUMAN66 79% 0.507 PF00018 C2_S176 - (4)20 20 / 33 / 12 33 45 0.25
15PF00248_ALDR_BOVIN66 90% 0.838 PF00248 C7_S1140 - (73)20 74 / 23 / 10 22--
16PF02569_PANC_MYCTU66 99% 0.862 PF02569 C7_S1134 - (97)20 11 / 24 / 23 19--
17PF00186_DYR_BOVIN66 89% 0.760 PF00186 C2_S1147 - (83)20 59 / 41 / 20 38--
18PF00069_KAPCA_HUMAN66 99% 0.813 PF00069 C1_S1143 - (12)20 18 / 48 / 51 37 31 0.45
19PF00069_KAPCA_BOVIN66 100% 0.761 PF00069 C1_S1144 - (9)20 17 / 54 / 48 38 1 -
20PF00595_NOS1_HUMAN66 97% 0.138 PF00595 C4_S1208 - (8)20 66 / - / 59 26--
21PF00069_KAPCB_HUMAN66 92% 0.801 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 12 0.39
22PF00186_DYR_CHICK65 100% 0.795 PF00186 C5_S1135 - (78)20 52 / 42 / 22 35--
23PF00595_NOS1_MOUSE65 99% 0.139 PF00595 C4_S1205 - (8)10 65 / - / 51 27--
24PF00105_ANDR_MOUSE65 100% 0.208 PF00105 C4_S1125 - (0)20 3 / 67 / 23 22--
25PF00595_NOS1_RAT65 100% 0.140 PF00595 C4_S1205 - (8)9 65 / - / 51 29--
26PF00069_AURKC_HUMAN65 84% 0.501 PF00069 C1_S184 - (12)20 5 / 45 / 16 44 49 0.41
27PF00105_ANDR_HUMAN65 100% 0.208 PF00105 C2_S1122 - (0)20 3 / 67 / 22 22--
28PF00018_FGR_MOUSE65 79% 0.477 PF00018 C4_S174 - (4)20 20 / 32 / 12 33--
29PF00105_ANDR_RAT65 100% 0.211 PF00105 C2_S1122 - (0)20 3 / 67 / 20 22--
30PF00069_KAPCA_MOUSE65 100% 0.823 PF00069 C1_S1129 - (38)20 9 / 46 / 55 27 15 -0.39
31PF00248_AK1C4_HUMAN65 99% 0.583 PF00248 C7_S1152 - (105)20 62 / 2 / 39 28--
32PF00186_DYR_HUMAN65 100% 0.848 PF00186 C4_S1146 - (84)20 58 / 44 / 16 37--
33PF00071_RASK_HUMAN64 96% 0.560 PF00071 C1_S198 - (0)20 21 / 47 / 17 15--
34PF00641_MDM2_HUMAN64 100% 0.127 PF00641 C4_S179 - (0)20 10 / 48 / 4 17--
35PF00186_DYR_ECOL664 100% 0.813 PF00186 C5_S1115 - (88)20 28 / 52 / 10 18--
36PF00069_CDK2_HUMAN63 100% 0.809 PF00069 C1_S197 - (7)20 1 / 21 / 37 37 165 0.16
37PF00018_YES_HUMAN63 90% 0.640 PF00018 C2_S174 - (4)20 19 / 33 / 11 34 44 0.31
38PF00018_SRC_HUMAN63 100% 0.651 PF00018 C4_S175 - (4)20 19 / 35 / 9 32 253 0.29
39PF00018_FYN_HUMAN63 84% 0.497 PF00018 C3_S174 - (4)20 21 / 30 / 11 31 45 0.11
40PF00069_AURKB_HUMAN63 99% 0.409 PF00069 C1_S187 - (13)20 7 / 40 / 17 39 23 0.39
41PF00018_SRC_CHICK62 100% 0.662 PF00018 C3_S175 - (4)20 21 / 29 / 11 30 2 -
42PF01126_HMOX1_RAT62 100% 0.651 PF01126 C6_S1111 - (42)18 49 / 14 / 18 12--
43PF00105_ESR2_RAT62 100% 0.268 PF00105 C4_S1129 - (0)20 4 / 51 / 42 28--
44PF01712_DCK_MOUSE62 94% 0.711 PF01712 C1_S1151 - (116)20 7 / 52 / 57 23--
45PF00018_SRC_MOUSE62 100% 0.550 PF00018 C2_S174 - (4)20 19 / 35 / 9 30--
46PF00018_LYN_MOUSE62 99% 0.468 PF00018 C3_S172 - (3)20 26 / 30 / 6 19--
47PF01712_DCK_HUMAN62 100% 0.720 PF01712 C2_S1151 - (116)20 8 / 51 / 59 24--
48PF00105_PPARG_HUMAN61 100% 0.444 PF00105 C3_S182 - (0)20 5 / 27 / 33 33--
49PF00018_LYN_RAT61 98% 0.457 PF00018 C2_S171 - (3)20 26 / 30 / 5 19--
50PF00069_CDK3_HUMAN61 77% 0.561 PF00069 C1_S187 - (7)20 1 / 21 / 35 33 11 -0.32

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