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)
200PF00017_JAK2_MOUSE27 96% 0.134 PF00017 C2_S133 - (6)20 3 / 22 / 3 19--
201PF02898_NOS2_HUMAN40 100% 0.255 PF02898 C1_S1125 - (0)20 40 / - / 71 19--
202PF00494_CRTM_STAAU28 100% 0.547 PF00494 C6_S145 - (4)20 3 / 19 / 13 19--
203PF00433_KPCI_HUMAN24 100% 0.347 PF00433 C2_S152 - (10)20 2 / 13 / 21 19--
204PF00536_EPHB3_HUMAN35 99% 0.166 PF00536 C1_S144 - (16)20 2 / 18 / 15 19--
205PF00536_EPHA5_HUMAN36 99% 0.172 PF00536 C3_S141 - (14)20 2 / 19 / 14 19--
206PF00089_THRB_RAT49 97% 0.369 PF00089 C5_S191 - (0)20 10 / 53 / 13 19--
207PF01048_PNPH_BOVIN39 100% 0.798 PF01048 C6_S154 - (30)20 - / 7 / 34 19--
208PF02569_PANC_MYCTU66 99% 0.862 PF02569 C7_S1134 - (97)20 11 / 24 / 23 19--
209PF00018_LYN_MOUSE62 99% 0.468 PF00018 C3_S172 - (3)20 26 / 30 / 6 19--
210PF00069_MK14_RAT31 99% 0.742 PF00069 C1_S143 - (5)20 5 / 15 / 9 19--
211PF00105_PRGR_PONPY35 100% 0.823 PF00105 C5_S168 - (0)20 6 / 31 / 4 19--
212PF00069_MK14_MOUSE30 100% 0.745 PF00069 C1_S142 - (5)20 6 / 14 / 9 19 19 -0.02
213PF00069_KGP1_BOVIN21 45% 0.252 PF00069 C2_S147 - (6)20 - / 22 / 13 19--
214PF00186_DYR_ECOL664 100% 0.813 PF00186 C5_S1115 - (88)20 28 / 52 / 10 18--
215PF00018_LYN_HUMAN60 100% 0.460 PF00018 C3_S175 - (4)20 25 / 29 / 7 18 57 0.28
216PF00069_MP2K4_HUMAN19 100% 0.365 PF00069 C1_S153 - (25)20 - / 20 / 14 18 18 0.16
217PF00089_TRY1_BOVIN55 100% 0.815 PF00089 C1_S195 - (0)20 3 / 2 / 43 18--
218PF00017_FER_HUMAN28 66% 0.255 PF00018 C2_S141 - (6)20 10 / 10 / 9 18 16 0.34
219PF00064_NRAM_INBMF24 98% 0.653 PF00064 C3_S126 - (9)20 - / 2 / 21 18--
220PF00069_CDPK4_PLAF728 77% 0.479 PF00069 C1_S141 - (9)20 1 / 17 / 12 18--
221PF00536_EPHB2_HUMAN32 99% 0.167 PF00536 C2_S139 - (13)20 1 / 18 / 13 18--
222PF00183_HS90B_HUMAN24 100% 0.365 PF00183 C2_S126 - (0)20 3 / 15 / 7 18--
223PF01833_RON_HUMAN20 99% 0.119 PF01833 C1_S128 - (0)20 7 / 8 / 6 18--
224PF00069_CDK18_HUMAN26 77% 0.283 PF00069 C1_S138 - (8)20 1 / 12 / 12 18 19 -0.46
225PF00018_CSK_RAT24 100% 0.563 PF00018 C1_S138 - (6)20 8 / 12 / 7 18--
226PF00069_PIM2_HUMAN22 100% 0.443 PF00069 C1_S150 - (5)20 - / 14 / 16 18 104 -0.01
227PF00962_ADA_BOVIN27 95% 0.777 PF00962 C5_S148 - (16)20 2 / 9 / 13 18--
228PF00018_HCK_HUMAN59 100% 0.664 PF00018 C4_S171 - (4)20 25 / 29 / 5 18 49 0.21
229PF01471_MMP13_HUMAN57 100% 0.502 PF01471 C3_S191 - (0)20 28 / 24 / 5 18--
230PF00962_ADA_HUMAN27 100% 0.770 PF00962 C6_S146 - (16)20 2 / 9 / 13 18--
231PF01833_RON_MOUSE20 87% 0.115 PF01833 C2_S129 - (0)20 7 / 8 / 6 18--
232PF00233_PDE5A_HUMAN34 100% 0.211 PF00233 C3_S156 - (5)20 1 / 28 / 9 18--
233PF01471_MMP13_RAT56 97% 0.460 PF01471 C3_S190 - (0)20 20 / 31 / 6 18--
234PF00433_PKN2_HUMAN23 61% 0.202 PF00433 C1_S157 - (9)20 - / 29 / 10 18--
235PF00233_PDE5A_RAT34 96% 0.216 PF00233 C3_S156 - (5)20 1 / 28 / 9 18--
236PF02798_HPGDS_HUMAN34 100% 0.756 PF02798 C1_S136 - (0)20 - / 18 / 17 17--
237PF07647_EPHA3_MOUSE28 96% 0.175 PF00536 C2_S129 - (9)20 1 / 16 / 10 17--
238PF00089_THRB_HUMAN45 100% 0.378 PF00089 C5_S184 - (0)20 15 / 40 / 12 17--
239PF00069_KC1G2_HUMAN18 88% 0.357 PF00069 C1_S140 - (6)19 - / 9 / 13 17 15 0.04
240PF00105_RXRB_RAT34 98% 0.381 PF00105 C2_S142 - (0)20 18 / 11 / 5 17--
241PF00069_CDK16_HUMAN25 99% 0.303 PF00069 C1_S138 - (9)20 1 / 12 / 10 17 34 -0.21
242PF00017_FPS_FUJSV29 79% 0.256 PF00018 C1_S141 - (6)20 6 / 15 / 11 17 1 -
243PF00433_PKN1_HUMAN22 100% 0.212 PF00433 C1_S151 - (10)20 1 / 25 / 10 17--
244PF01030_INSR_RAT28 96% 0.170 PF01030 C2_S135 - (2)20 2 / 20 / 5 17--
245PF00069_GSK3A_HUMAN33 86% 0.589 PF00069 C1_S158 - (14)20 1 / 16 / 16 17 21 -0.19
246PF00017_FES_HUMAN30 99% 0.254 PF00018 C1_S146 - (7)20 8 / 15 / 9 17 13 0.09
247PF00105_RXRB_HUMAN34 100% 0.340 PF00105 C5_S150 - (0)20 19 / 10 / 5 17--
248PF07714_JAK1_MOUSE17 94% 0.124 PF07714 C1_S118 - (0)17 2 / 12 / 3 17--
249PF00105_NR1H4_HUMAN35 100% 0.338 PF00105 C4_S158 - (0)20 30 / 3 / - 17--
250PF00659_PLK3_HUMAN18 100% 0.231 PF00659 C1_S140 - (6)20 5 / 10 / 5 17--

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