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)
50PF00069_MK03_HUMAN46 88% 0.693 PF00069 C1_S182 - (15)20 2 / 23 / 25 28 5 -0.04
51PF00069_CLK4_HUMAN10 87% 0.342 PF00069 C1_S136 - (13)16 - / 8 / 8 9 23 -0.04
52PF00069_ST32B_HUMAN13 71% 0.439 PF00069 C1_S154 - (11)14 - / 10 / 6 8 5 -0.03
53PF00069_KC1AL_HUMAN24 72% 0.444 PF00069 C1_S144 - (5)19 - / 22 / 6 13 11 -0.03
54PF00069_NEK1_HUMAN21 100% 0.161 PF00069 C1_S149 - (9)20 1 / 14 / 7 15 10 -0.03
55PF00069_CDKL2_HUMAN23 99% 0.339 PF00069 C1_S149 - (8)20 1 / 11 / 14 13 9 -0.03
56PF00069_CDK4_HUMAN17 100% 0.499 PF00069 C1_S129 - (7)18 - / 7 / 9 12 89 -0.03
57PF00069_TNIK_HUMAN13 100% 0.115 PF00069 C1_S118 - (0)12 - / 4 / 7 9 18 -0.02
58PF00069_MK14_MOUSE30 100% 0.745 PF00069 C1_S142 - (5)20 6 / 14 / 9 19 19 -0.02
59PF00069_CDPK1_PLAF718 93% 0.485 PF00069 C1_S124 - (6)16 - / 11 / 10 15 20 -0.02
60PF00069_PIM2_HUMAN22 100% 0.443 PF00069 C1_S150 - (5)20 - / 14 / 16 18 104 -0.01
61PF00089_CTRC_HUMAN14 100% 0.504 PF00089 C1_S123 - (0)10 - / - / 7 7 33 -0.01
62PF00069_MYLK2_HUMAN17 100% 0.237 PF00069 C1_S129 - (12)16 - / 7 / 8 10 11 0.01
63PF00074_RNS_BOVIN36 100% 0.478 PF00074 C8_S143 - (0)20 - / 4 / 26 13 5 0.03
64PF00069_CSK21_RAT49 100% 0.665 PF00069 C1_S185 - (14)20 3 / 22 / 20 22 25 0.03
65PF00069_KC1G2_HUMAN18 88% 0.357 PF00069 C1_S140 - (6)19 - / 9 / 13 17 15 0.04
66PF00018_BLK_HUMAN30 74% 0.424 PF00018 C2_S139 - (4)20 9 / 18 / 4 23 49 0.04
67PF00089_FA10_BOVIN50 100% 0.313 PF00089 C4_S156 - (0)20 2 / 42 / 4 37 129 0.05
68PF00069_PAK3_HUMAN18 95% 0.313 PF00069 C1_S143 - (13)16 - / 12 / 13 10 6 0.05
69PF00069_DAPK1_HUMAN37 100% 0.113 PF00069 C2_S141 - (25)20 1 / 8 / 26 14 9 0.05
70PF00069_NEK5_HUMAN21 62% 0.201 PF00069 C1_S144 - (7)20 1 / 12 / 9 17 15 0.06
71PF00069_M3K2_HUMAN13 40% 0.241 PF00069 C1_S131 - (9)16 2 / 5 / 7 11 6 0.06
72PF00069_PAK1_HUMAN18 100% 0.299 PF00069 C1_S139 - (13)16 1 / 9 / 13 10 8 0.07
73PF00069_DMPK_HUMAN18 100% 0.334 PF00069 C1_S142 - (7)19 - / 5 / 16 12 21 0.07
74PF00069_MKNK2_HUMAN16 100% 0.307 PF00069 C1_S140 - (1)16 - / 4 / 5 8 12 0.08
75PF00069_KC1E_HUMAN35 100% 0.536 PF00069 C1_S150 - (4)20 - / 30 / 6 16 42 0.09
76PF00069_KCC2A_HUMAN13 99% 0.394 PF00069 C1_S116 - (0)13 - / 6 / 7 7 5 0.09
77PF00069_WEE1_HUMAN8 100% 0.225 PF00069 C1_S136 - (9)14 3 / 4 / 6 10 18 0.09
78PF00017_FES_HUMAN30 99% 0.254 PF00018 C1_S146 - (7)20 8 / 15 / 9 17 13 0.09
79PF00069_CHK2_HUMAN31 100% 0.547 PF00069 C1_S141 - (9)20 1 / 14 / 15 26 19 0.10
80PF00018_FYN_HUMAN63 84% 0.497 PF00018 C3_S174 - (4)20 21 / 30 / 11 31 45 0.11
81PF00069_ST17B_HUMAN15 100% 0.398 PF00069 C1_S131 - (12)15 - / 4 / 10 7 9 0.11
82PF00069_MK07_HUMAN14 100% 0.250 PF00069 C1_S120 - (7)12 - / 7 / 7 8 7 0.12
83PF00069_MK14_HUMAN51 100% 0.777 PF00069 C1_S169 - (5)20 13 / 25 / 16 41 271 0.12
84PF00069_KC1G1_HUMAN18 89% 0.369 PF00069 C1_S140 - (5)19 - / 13 / 10 15 14 0.12
85PF00061_FABP5_HUMAN19 100% 0.495 PF00061 C4_S131 - (0)14 - / 7 / 12 9 9 0.12
86PF00069_KCC1D_HUMAN22 84% 0.424 PF00069 C1_S145 - (17)20 - / 10 / 15 10 11 0.12
87PF00069_MARK2_HUMAN14 100% 0.213 PF00069 C1_S130 - (7)12 3 / 9 / 2 9 11 0.12
88PF00069_TGFR2_HUMAN14 47% 0.247 PF08515 C1_S127 - (0)14 1 / 11 / 3 11 11 0.14
89PF00088_SUIS_RAT8 77% 0.260 PF00088 C3_S129 - (9)10 - / - / 11 7 22 0.15
90PF00061_FABPH_HUMAN22 100% 0.618 PF00061 C2_S129 - (0)18 - / 3 / 21 13 12 0.15
91PF00069_MP2K4_HUMAN19 100% 0.365 PF00069 C1_S153 - (25)20 - / 20 / 14 18 18 0.16
92PF00069_CDK2_HUMAN63 100% 0.809 PF00069 C1_S197 - (7)20 1 / 21 / 37 37 165 0.16
93PF00069_PHKG1_HUMAN16 95% 0.543 PF00069 C1_S139 - (16)15 - / 6 / 12 9 11 0.16
94PF00017_ZAP70_HUMAN24 100% 0.548 PF00017 C1_S137 - (11)18 7 / 12 / 7 16 31 0.17
95PF00017_JAK2_HUMAN29 99% 0.135 PF00017 C2_S136 - (5)20 3 / 23 / 4 21 294 0.18
96PF00018_TXK_HUMAN34 66% 0.351 PF00018 C1_S140 - (4)20 6 / 22 / 7 26 28 0.19
97PF00069_STK4_HUMAN20 100% 0.333 PF00069 C1_S141 - (11)20 2 / 13 / 6 15 22 0.19
98PF00017_KSYK_HUMAN35 100% 0.447 PF07714 C2_S148 - (10)20 6 / 23 / 8 27 55 0.19
99PF00074_RNAS1_BISBI29 100% 0.433 PF00074 C9_S139 - (0)20 - / 1 / 24 9 5 0.19
100PF00069_BMPR2_HUMAN12 43% 0.157 PF08515 C1_S137 - (2)19 2 / 11 / 7 14 15 0.21

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