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)
200PF00069_CDK16_HUMAN25 99% 0.303 PF00069 C1_S138 - (9)20 1 / 12 / 10 17 34 -0.21
201PF00069_CDK18_HUMAN26 77% 0.283 PF00069 C1_S138 - (8)20 1 / 12 / 12 18 19 -0.46
202PF00069_CLK1_HUMAN11 99% 0.345 PF00069 C1_S137 - (13)15 - / 8 / 8 9 23 -0.20
203PF00069_CLK1_MOUSE12 94% 0.341 PF00069 C1_S140 - (14)16 - / 8 / 8 9--
204PF00069_CDKL3_HUMAN20 99% 0.285 PF00069 C1_S139 - (9)20 - / 11 / 12 15 4 -0.08
205PF00069_CDK5_HUMAN19 100% 0.520 PF00069 C1_S138 - (6)18 1 / 3 / 16 11 10 -0.57
206PF00069_CDK5_RAT20 99% 0.510 PF00069 C1_S140 - (8)19 1 / 3 / 17 12--
207PF00069_MP2K4_HUMAN19 100% 0.365 PF00069 C1_S153 - (25)20 - / 20 / 14 18 18 0.16
208PF00069_STK39_HUMAN17 87% 0.280 PF00069 C1_S130 - (12)13 - / 3 / 12 10 6 0.58
209PF00069_OXSR1_HUMAN20 100% 0.275 PF00069 C1_S142 - (16)15 - / 6 / 15 11 7 0.23
210PF00069_CDK1_MOUSE24 65% 0.521 PF00069 C1_S142 - (8)20 1 / 5 / 19 13--
211PF00069_CDK1_YEAST25 63% 0.493 PF00069 C1_S139 - (11)20 1 / 9 / 16 12--
212PF00069_CDKL5_HUMAN23 99% 0.138 PF00069 C1_S149 - (6)20 - / 10 / 16 16 6 0.64
213PF00069_MP2K7_HUMAN16 98% 0.353 PF00069 C1_S146 - (22)20 3 / 14 / 10 6--
214PF00069_PIM2_HUMAN22 100% 0.443 PF00069 C1_S150 - (5)20 - / 14 / 16 18 104 -0.01
215PF00069_NEK2_HUMAN19 100% 0.312 PF00069 C1_S144 - (0)20 1 / 15 / 4 16 23 0.38
216PF00069_CDK8_HUMAN22 100% 0.394 PF00069 C1_S152 - (7)20 2 / 6 / 14 13 11 -0.08
217PF00069_CDK1_HUMAN23 66% 0.533 PF00069 C1_S141 - (7)20 1 / 4 / 20 13 80 -0.29
218PF00069_CDK19_HUMAN23 91% 0.369 PF00069 C1_S154 - (8)20 3 / 7 / 14 14 16 0.23
219PF00069_CDK4_HUMAN17 100% 0.499 PF00069 C1_S129 - (7)18 - / 7 / 9 12 89 -0.03
220PF00069_CDK9_HUMAN18 99% 0.440 PF00069 C1_S128 - (7)19 1 / 6 / 11 14 44 -0.14
221PF00069_CDKL1_HUMAN27 98% 0.436 PF00069 C1_S152 - (7)20 - / 12 / 15 16 3 -0.69
222PF00069_CDKL2_HUMAN23 99% 0.339 PF00069 C1_S149 - (8)20 1 / 11 / 14 13 9 -0.03
223PF00069_CLK3_MOUSE9 100% 0.258 PF00069 C1_S137 - (13)13 - / 8 / 5 6--
224PF00069_PHO85_YEAST20 100% 0.593 PF00069 C1_S127 - (9)20 - / 7 / 11 13--
225PF00069_KC1AL_HUMAN24 72% 0.444 PF00069 C1_S144 - (5)19 - / 22 / 6 13 11 -0.03
226PF00069_CDK7_HUMAN17 100% 0.424 PF00069 C1_S132 - (9)15 1 / 2 / 13 8 12 -0.06
227PF00069_MP2K1_HUMAN37 100% 0.469 PF00069 C1_S186 - (33)20 5 / 40 / 17 10 22 0.30
228PF00069_MP2K1_MOUSE37 99% 0.470 PF00069 C1_S185 - (33)20 5 / 39 / 17 10--
229PF00069_KC1D_BOVIN35 100% 0.568 PF00069 C1_S151 - (4)20 - / 31 / 6 15 27 -0.13
230PF00069_KC1D_RAT35 100% 0.560 PF00069 C1_S151 - (4)20 - / 30 / 6 15--
231PF00069_KC1E_HUMAN35 100% 0.536 PF00069 C1_S150 - (4)20 - / 30 / 6 16 42 0.09
232PF00069_KC1A_RAT34 76% 0.482 PF00069 C1_S151 - (5)20 - / 32 / 6 14--
233PF00069_MP2K1_RABIT37 99% 0.467 PF00069 C1_S187 - (34)20 5 / 40 / 17 10--
234PF00069_KC1A_HUMAN34 76% 0.459 PF00069 C1_S153 - (5)20 - / 31 / 6 14 14 0.49
235PF00069_MP2K2_HUMAN37 86% 0.500 PF00069 C1_S189 - (35)20 5 / 41 / 17 13 31 0.26
236PF00069_GSK3A_HUMAN33 86% 0.589 PF00069 C1_S158 - (14)20 1 / 16 / 16 17 21 -0.19
237PF00069_GSK3B_HUMAN35 100% 0.676 PF00069 C1_S160 - (13)20 1 / 17 / 16 16 207 0.26
238PF00069_GSK3B_MOUSE35 100% 0.676 PF00069 C1_S160 - (13)20 1 / 17 / 16 16 1 -
239PF00069_GSK3B_RAT35 99% 0.680 PF00069 C1_S160 - (13)20 1 / 17 / 17 16--
240PF00069_DAPK2_HUMAN24 99% 0.432 PF00069 C1_S136 - (15)20 1 / 3 / 17 10 14 0.40
241PF00069_AURKA_HUMAN54 100% 0.353 PF00069 C1_S175 - (10)20 5 / 42 / 6 37 168 -0.18
242PF00069_PIM3_HUMAN42 75% 0.426 PF00069 C1_S185 - (14)20 - / 13 / 36 29 36 -0.71
243PF00069_MAPK2_MOUSE11 98% 0.382 PF00069 C1_S123 - (6)12 - / 6 / 6 11--
244PF00069_AURKA_MOUSE54 98% 0.334 PF00069 C1_S176 - (10)20 8 / 40 / 4 38--
245PF00069_AURKC_HUMAN65 84% 0.501 PF00069 C1_S184 - (12)20 5 / 45 / 16 44 49 0.41
246PF00069_AURKB_HUMAN63 99% 0.409 PF00069 C1_S187 - (13)20 7 / 40 / 17 39 23 0.39
247PF00069_PIM3_RAT40 75% 0.436 PF00069 C1_S180 - (9)20 - / 23 / 27 33--
248PF00069_DAPK1_HUMAN37 100% 0.113 PF00069 C2_S141 - (25)20 1 / 8 / 26 14 9 0.05
249PF00069_MK08_MOUSE36 100% 0.469 PF00069 C1_S149 - (8)20 6 / 18 / 10 28 7 -0.36
250PF00069_MK08_HUMAN37 100% 0.418 PF00069 C1_S148 - (7)20 6 / 19 / 10 29 55 -0.08

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