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)
1PF02898_NOS3_RAT60 96% 0.242 PF02898 C1_S1213 - (11)20 60 / - / 63 24--
2PF02898_NOS3_HUMAN60 100% 0.250 PF02898 C1_S1212 - (12)20 60 / - / 69 22--
3PF00595_NOS1_HUMAN66 97% 0.138 PF00595 C4_S1208 - (8)20 66 / - / 59 26--
4PF00595_NOS1_RAT65 100% 0.140 PF00595 C4_S1205 - (8)9 65 / - / 51 29--
5PF00595_NOS1_MOUSE65 99% 0.139 PF00595 C4_S1205 - (8)10 65 / - / 51 27--
6PF10391_DPOLB_HUMAN60 100% 0.762 PF10391 C1_S1181 - (160)12 - / 2 / 66 12--
7PF02898_NOS2_RAT60 95% 0.278 PF02898 C1_S1180 - (7)16 60 / - / 100 17--
8PF09281_DPO1_THEAQ31 100% 0.522 PF09281 C1_S1160 - (88)7 33 / 15 / 17 17--
9PF13733_B4GT1_HUMAN56 99% 0.627 PF13733 C1_S1157 - (125)20 - / 27 / 73 10--
10PF00248_AK1C2_HUMAN69 100% 0.824 PF00248 C6_S1154 - (106)20 65 / 9 / 35 28--
11PF00248_AK1C3_HUMAN68 100% 0.815 PF00248 C8_S1153 - (106)16 66 / 18 / 29 27--
12PF00248_AK1C4_HUMAN65 99% 0.583 PF00248 C7_S1152 - (105)20 62 / 2 / 39 28--
13PF01712_DCK_MOUSE62 94% 0.711 PF01712 C1_S1151 - (116)20 7 / 52 / 57 23--
14PF01712_DCK_HUMAN62 100% 0.720 PF01712 C2_S1151 - (116)20 8 / 51 / 59 24--
15PF00186_DYR_BOVIN66 89% 0.760 PF00186 C2_S1147 - (83)20 59 / 41 / 20 38--
16PF00069_KAPCB_HUMAN66 92% 0.801 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 12 0.39
17PF00069_KAPCB_RAT66 93% 0.794 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 3 1.00
18PF00186_DYR_HUMAN65 100% 0.848 PF00186 C4_S1146 - (84)20 58 / 44 / 16 37--
19PF00248_ALDR_RAT69 85% 0.874 PF00248 C7_S1144 - (76)20 75 / 26 / 10 28--
20PF00069_KAPCA_BOVIN66 100% 0.761 PF00069 C1_S1144 - (9)20 17 / 54 / 48 38 1 -
21PF00069_KAPCA_HUMAN66 99% 0.813 PF00069 C1_S1143 - (12)20 18 / 48 / 51 37 31 0.45
22PF00106_DHI1_HUMAN61 100% 0.477 PF00106 C1_S1141 - (84)8 63 / 30 / 8 13--
23PF02868_THER_BACTH57 100% 0.473 PF02868 C1_S1140 - (0)20 - / 13 / 50 25--
24PF00248_ALDR_BOVIN66 90% 0.838 PF00248 C7_S1140 - (73)20 74 / 23 / 10 22--
25PF00069_KAPCA_RAT66 99% 0.766 PF00069 C1_S1139 - (24)20 18 / 54 / 39 36--
26PF13733_B4GT1_BOVIN58 100% 0.597 PF13733 C1_S1139 - (88)20 - / 23 / 69 12--
27PF00248_ALDR_PIG68 100% 0.819 PF00248 C5_S1138 - (74)20 73 / 26 / 11 25--
28PF00186_DYR_CHICK65 100% 0.795 PF00186 C5_S1135 - (78)20 52 / 42 / 22 35--
29PF02569_PANC_MYCTU66 99% 0.862 PF02569 C7_S1134 - (97)20 11 / 24 / 23 19--
30PF01234_PNMT_BOVIN61 85% 0.506 PF01234 C2_S1133 - (84)20 - / 63 / 49 29--
31PF01471_MMP12_RABIT54 77% 0.501 PF01471 C2_S1130 - (0)20 6 / 32 / 32 34--
32PF00106_DHI1_RAT55 87% 0.513 PF00106 C2_S1130 - (78)20 55 / 21 / 20 17--
33PF00069_KAPCA_MOUSE65 100% 0.823 PF00069 C1_S1129 - (38)20 9 / 46 / 55 27 15 -0.39
34PF00186_DYR_RAT55 96% 0.729 PF00186 C3_S1129 - (72)20 51 / 35 / 15 31--
35PF00186_DYR_MOUSE56 100% 0.694 PF00186 C3_S1129 - (72)20 52 / 34 / 17 33--
36PF00105_ESR2_RAT62 100% 0.268 PF00105 C4_S1129 - (0)20 4 / 51 / 42 28--
37PF00106_DHI1_MOUSE55 100% 0.467 PF00106 C4_S1129 - (74)20 55 / 26 / 15 16--
38PF00186_DYR_STAAW50 98% 0.589 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
39PF00186_DYR_STAAM50 100% 0.624 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
40PF00186_DYR_STAAU50 100% 0.624 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
41PF00105_ANDR_MOUSE65 100% 0.208 PF00105 C4_S1125 - (0)20 3 / 67 / 23 22--
42PF02898_NOS2_HUMAN40 100% 0.255 PF02898 C1_S1125 - (0)20 40 / - / 71 19--
43PF01471_MMP12_HUMAN57 100% 0.543 PF01471 C3_S1123 - (0)20 7 / 27 / 29 36--
44PF00105_ANDR_RAT65 100% 0.211 PF00105 C2_S1122 - (0)20 3 / 67 / 20 22--
45PF00105_ANDR_HUMAN65 100% 0.208 PF00105 C2_S1122 - (0)20 3 / 67 / 22 22--
46PF00107_ADH1A_HUMAN55 100% 0.752 PF00107 C1_S1121 - (75)20 35 / 2 / 32 10--
47PF00248_AK1C1_HUMAN52 100% 0.855 PF00248 C8_S1121 - (85)20 49 / 8 / 31 26--
48PF01593_AOFB_RAT51 89% 0.817 PF01593 C1_S1119 - (80)10 51 / 8 / 29 15--
49PF00186_DYR_PNECA47 100% 0.803 PF00186 C4_S1116 - (59)20 44 / 27 / 20 39--
50PF00026_CARP_CRYPA47 100% 0.667 PF00026 C5_S1116 - (0)20 14 / 15 / 35 27 1 -

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