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)
1PF12721_RIPK1_HUMAN11 100% 0.222 PF00018 C1_S114 - (0)11 2 / 7 / 2 7--
2PF00069_TTK_HUMAN7 100% 0.178 PF00069 C1_S135 - (10)10 1 / 4 / 7 7 15 -0.13
3PF00128_MALX3_YEAST21 100% 0.516 PF00128 C1_S146 - (0)14 - / - / 21 6--
4PF13193_ENTE_ECOLI9 100% 0.558 PF00550 C1_S120 - (0)9 1 / 6 / 6 6--
5PF02375_KDM4C_HUMAN49 100% 0.190 PF02375 C7_S186 - (0)20 7 / 8 / 49 14--
6PF00018_ITK_HUMAN45 100% 0.430 PF00018 C3_S157 - (3)20 5 / 26 / 14 27 67 -0.45
7PF00613_PK3CG_HUMAN7 100% 0.402 PF00613 C2_S18 - (1)7 - / 5 / 2 7--
8PF03414_BGAT_HUMAN57 100% 0.448 PF03414 C1_S1112 - (87)20 - / 24 / 57 15--
9PF00194_CAH4_HUMAN24 100% 0.398 PF00194 C5_S143 - (7)20 - / 1 / 19 9--
10PF01048_MTNN_STAA219 100% 0.618 PF01048 C1_S141 - (23)17 - / 8 / 10 8--
11PF00850_HDAC4_HUMAN19 100% 0.202 PF00850 C2_S126 - (0)16 - / 8 / 12 10--
12PF07714_JAK3_HUMAN17 100% 0.134 PF00017 C1_S117 - (0)17 1 / 11 / 5 16--
13PF03167_UNG_HUMAN18 100% 0.625 PF03167 C1_S130 - (0)11 4 / 7 / 11 6--
14PF00069_CDK4_HUMAN17 100% 0.499 PF00069 C1_S129 - (7)18 - / 7 / 9 12 89 -0.03
15PF00105_ANDR_HUMAN65 100% 0.208 PF00105 C2_S1122 - (0)20 3 / 67 / 22 22--
16PF01433_ERAP2_HUMAN10 100% 0.401 PF01433 C2_S133 - (0)10 - / - / 11 8--
17PF00439_BRD4_HUMAN14 100% 0.062 PF00439 C6_S122 - (0)14 - / 7 / 10 12--
18PF01471_MMP3_HUMAN37 100% 0.513 PF01471 C3_S146 - (0)20 4 / 12 / 17 20--
19PF00248_AK1C1_HUMAN52 100% 0.855 PF00248 C8_S1121 - (85)20 49 / 8 / 31 26--
20PF00619_BIRC2_HUMAN30 100% 0.297 PF00619 C2_S141 - (0)19 1 / 26 / 4 10--
21PF00061_LACB_BOVIN23 100% 0.482 PF00061 C4_S140 - (0)20 - / 3 / 19 15 2 1.00
22PF00194_CAH14_HUMAN25 100% 0.375 PF00194 C3_S140 - (8)20 - / - / 16 11--
23PF00017_ABL_MLVAB69 100% 0.437 PF00018 C2_S183 - (10)20 48 / 22 / 7 26--
24PF00067_CP51_MYCTU13 100% 0.796 PF00067 C1_S163 - (5)7 9 / 2 / 8 8--
25PF01126_HMOX1_RAT62 100% 0.651 PF01126 C6_S1111 - (42)18 49 / 14 / 18 12--
26PF00112_CATS_HUMAN54 100% 0.591 PF00112 C5_S177 - (0)20 5 / 14 / 34 22--
27PF00026_BACE2_HUMAN19 100% 0.404 PF00026 C7_S136 - (0)19 3 / 6 / 8 13 17 0.66
28PF00018_SRC_RSVSA45 100% 0.695 PF00018 C1_S156 - (4)20 18 / 22 / 6 27--
29PF00685_ST1E1_HUMAN26 100% 0.797 PF00685 C3_S175 - (55)11 26 / 4 / 11 7--
30PF00351_PH4H_RAT14 100% 0.609 PF00351 C1_S120 - (16)12 - / - / 17 7--
31PF00069_STK4_HUMAN20 100% 0.333 PF00069 C1_S141 - (11)20 2 / 13 / 6 15 22 0.19
32PF00856_EHMT1_HUMAN33 100% 0.105 PF00856 C2_S160 - (32)17 6 / 46 / 4 7--
33PF07647_EPHA7_HUMAN29 100% 0.182 PF00536 C2_S130 - (10)20 - / 8 / 20 15--
34PF01327_DEF_STRR612 100% 0.476 PF01327 C2_S130 - (3)12 - / 4 / 9 7--
35PF00397_PIN1_HUMAN36 100% 0.566 PF00397 C4_S143 - (0)20 - / 14 / 17 25--
36PF00348_ISPA_ECOLI18 100% 0.559 PF00348 C1_S138 - (22)14 - / 1 / 24 7--
37PF00054_SHBG_HUMAN9 100% 0.371 PF00054 C3_S113 - (0)7 - / 10 / - 6 80 0.50
38PF00089_KLK6_HUMAN13 100% 0.767 PF00089 C1_S119 - (0)11 - / 2 / 10 6--
39PF00069_GSK3B_HUMAN35 100% 0.676 PF00069 C1_S160 - (13)20 1 / 17 / 16 16 207 0.26
40PF00069_MK08_HUMAN37 100% 0.418 PF00069 C1_S148 - (7)20 6 / 19 / 10 29 55 -0.08
41PF13733_B4GT1_BOVIN58 100% 0.597 PF13733 C1_S1139 - (88)20 - / 23 / 69 12--
42PF00194_CAH1_HUMAN35 100% 0.838 PF00194 C2_S155 - (3)20 - / - / 26 13--
43PF01751_GYRB_ECOLI25 100% 0.397 PF01751 C2_S142 - (0)20 2 / 18 / 8 15--
44PF02196_RAF1_HUMAN54 100% 0.172 PF02196 C2_S172 - (5)20 18 / 32 / 4 22--
45PF00491_ARGI1_HUMAN50 100% 0.795 PF00491 C10_S150 - (22)20 - / - / 26 10--
46PF00248_AK1C3_HUMAN68 100% 0.815 PF00248 C8_S1153 - (106)16 66 / 18 / 29 27--
47PF01048_PNPH_BOVIN39 100% 0.798 PF01048 C6_S154 - (30)20 - / 7 / 34 19--
48PF00753_BLAB_SERMA18 100% 0.737 PF00753 C1_S135 - (0)15 - / 6 / 10 8--
49PF00275_AROA_ECO5519 100% 0.814 PF00275 C2_S156 - (27)14 3 / 9 / 16 8--
50PF00303_TYSY_MYCTU39 100% 0.642 PF00303 C8_S160 - (40)20 - / 3 / 38 9--

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