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)
1PF00248_ALDR_RAT69 85% 0.874 PF00248 C7_S1144 - (76)20 75 / 26 / 10 28--
2PF00248_ALDR_BOVIN66 90% 0.838 PF00248 C7_S1140 - (73)20 74 / 23 / 10 22--
3PF00248_ALDR_PIG68 100% 0.819 PF00248 C5_S1138 - (74)20 73 / 26 / 11 25--
4PF00248_AK1C3_HUMAN68 100% 0.815 PF00248 C8_S1153 - (106)16 66 / 18 / 29 27--
5PF00595_NOS1_HUMAN66 97% 0.138 PF00595 C4_S1208 - (8)20 66 / - / 59 26--
6PF00248_AK1C2_HUMAN69 100% 0.824 PF00248 C6_S1154 - (106)20 65 / 9 / 35 28--
7PF00595_NOS1_MOUSE65 99% 0.139 PF00595 C4_S1205 - (8)10 65 / - / 51 27--
8PF00595_NOS1_RAT65 100% 0.140 PF00595 C4_S1205 - (8)9 65 / - / 51 29--
9PF00106_DHI1_HUMAN61 100% 0.477 PF00106 C1_S1141 - (84)8 63 / 30 / 8 13--
10PF00248_AK1C4_HUMAN65 99% 0.583 PF00248 C7_S1152 - (105)20 62 / 2 / 39 28--
11PF02898_NOS2_RAT60 95% 0.278 PF02898 C1_S1180 - (7)16 60 / - / 100 17--
12PF02898_NOS3_HUMAN60 100% 0.250 PF02898 C1_S1212 - (12)20 60 / - / 69 22--
13PF02898_NOS3_RAT60 96% 0.242 PF02898 C1_S1213 - (11)20 60 / - / 63 24--
14PF00042_MYG_HUMAN61 98% 0.664 PF00042 C3_S1112 - (1)14 60 / - / 13 6--
15PF00186_DYR_BOVIN66 89% 0.760 PF00186 C2_S1147 - (83)20 59 / 41 / 20 38--
16PF00186_DYR_HUMAN65 100% 0.848 PF00186 C4_S1146 - (84)20 58 / 44 / 16 37--
17PF00106_DHI1_MOUSE55 100% 0.467 PF00106 C4_S1129 - (74)20 55 / 26 / 15 16--
18PF00106_DHI1_RAT55 87% 0.513 PF00106 C2_S1130 - (78)20 55 / 21 / 20 17--
19PF00186_DYR_CHICK65 100% 0.795 PF00186 C5_S1135 - (78)20 52 / 42 / 22 35--
20PF00186_DYR_MOUSE56 100% 0.694 PF00186 C3_S1129 - (72)20 52 / 34 / 17 33--
21PF00186_DYR_RAT55 96% 0.729 PF00186 C3_S1129 - (72)20 51 / 35 / 15 31--
22PF01593_AOFB_RAT51 89% 0.817 PF01593 C1_S1119 - (80)10 51 / 8 / 29 15--
23PF01126_HMOX1_RAT62 100% 0.651 PF01126 C6_S1111 - (42)18 49 / 14 / 18 12--
24PF01126_HMOX1_HUMAN61 100% 0.632 PF01126 C5_S1109 - (32)16 49 / 13 / 17 11--
25PF00248_AK1C1_HUMAN52 100% 0.855 PF00248 C8_S1121 - (85)20 49 / 8 / 31 26--
26PF00105_VDR_MOUSE50 97% 0.299 PF00105 C4_S169 - (0)20 49 / 2 / - 42--
27PF00105_VDR_RAT50 99% 0.298 PF00105 C5_S169 - (0)20 49 / 2 / - 42--
28PF00017_ABL_MLVAB69 100% 0.437 PF00018 C2_S183 - (10)20 48 / 22 / 7 26--
29PF00018_ABL1_MOUSE69 100% 0.320 PF00018 C3_S184 - (11)20 48 / 22 / 7 26--
30PF00018_ABL1_HUMAN69 100% 0.318 PF00018 C3_S184 - (11)20 48 / 22 / 7 26 258 0.52
31PF00105_VDR_HUMAN50 99% 0.428 PF00105 C5_S168 - (0)20 48 / 2 / - 42--
32PF00105_VDR_BOVIN50 90% 0.420 PF00105 C4_S169 - (0)20 48 / 2 / - 42--
33PF00105_VDR_PIG50 93% 0.435 PF00105 C5_S169 - (0)20 48 / 2 / - 42--
34PF00186_DYR_STAAM50 100% 0.624 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
35PF00186_DYR_STAAW50 98% 0.589 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
36PF00186_DYR_STAAU50 100% 0.624 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
37PF01593_AOFB_BOVIN45 92% 0.816 PF01593 C1_S1110 - (73)10 45 / 4 / 30 11--
38PF00186_DYR_PNECA47 100% 0.803 PF00186 C4_S1116 - (59)20 44 / 27 / 20 39--
39PF01593_AOFA_HUMAN44 100% 0.471 PF01593 C1_S1113 - (75)10 44 / 3 / 31 13--
40PF01593_AOFA_BOVIN44 88% 0.451 PF01593 C1_S1112 - (73)10 44 / 2 / 34 10--
41PF02799_NMT_PLAF736 80% 0.473 PF02799 C1_S170 - (0)20 43 / 24 / - 13--
42PF00018_ABL2_HUMAN69 100% 0.370 PF00018 C3_S181 - (9)20 40 / 28 / 7 24 40 0.28
43PF00071_RASH_HUMAN67 100% 0.713 PF00071 C1_S188 - (4)11 40 / 25 / 3 7--
44PF00248_AK1CL_MOUSE46 100% 0.627 PF00248 C7_S1102 - (78)20 40 / 7 / 19 14--
45PF02898_NOS2_HUMAN40 100% 0.255 PF02898 C1_S1125 - (0)20 40 / - / 71 19--
46PF01593_AOFA_RAT39 99% 0.486 PF01593 C1_S1105 - (65)10 39 / 4 / 28 12--
47PF01593_AOFA_MOUSE39 95% 0.468 PF01593 C1_S1103 - (65)10 39 / 3 / 28 12--
48PF00186_DYR_CANAX39 99% 0.788 PF00186 C3_S1110 - (52)15 37 / 24 / 17 22--
49PF00107_ADH1A_HUMAN55 100% 0.752 PF00107 C1_S1121 - (75)20 35 / 2 / 32 10--
50PF09281_DPO1_THEAQ31 100% 0.522 PF09281 C1_S1160 - (88)7 33 / 15 / 17 17--

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