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)
150PF07714_RET_HUMAN17 100% 0.573 PF07714 C1_S121 - (4)16 - / 11 / 7 15--
151PF00303_DRTS_TRYCR15 100% 0.540 PF00303 C6_S127 - (15)11 - / 3 / 16 7--
152PF00337_LEG1_HUMAN30 100% 0.631 PF00337 C8_S143 - (0)13 - / - / 24 6--
153PF04095_NAMPT_HUMAN42 100% 0.537 PF04095 C1_S196 - (8)20 - / - / 15 8--
154PF00194_CAH2_BOVIN61 100% 0.526 PF00194 C8_S194 - (3)20 - / 5 / 54 40--
155PF05652_DCPS_HUMAN12 100% 0.471 PF05652 C2_S121 - (0)12 4 / 4 / 4 7--
156PF01433_LKHA4_HUMAN43 100% 0.786 PF01433 C5_S176 - (0)20 1 / 27 / 20 20--
157PF00105_NR1H3_HUMAN32 100% 0.455 PF00105 C6_S162 - (0)20 15 / 11 / 7 11--
158PF14845_HEXB_HUMAN9 100% 0.436 PF00728 C1_S119 - (8)14 - / 1 / 14 9--
159PF02375_KDM4A_HUMAN49 100% 0.202 PF02375 C5_S186 - (0)20 7 / 8 / 51 14--
160PF00709_PURA2_HUMAN30 100% 0.502 PF00709 C1_S163 - (48)17 - / 35 / 23 8--
161PF00069_OXSR1_HUMAN20 100% 0.275 PF00069 C1_S142 - (16)15 - / 6 / 15 11 7 0.23
162PF01536_DCAM_HUMAN44 100% 0.548 PF01536 C3_S160 - (24)20 - / - / 37 12--
163PF00069_PDPK1_HUMAN31 100% 0.269 PF00069 C2_S162 - (10)20 4 / 20 / 6 25 37 0.68
164PF01425_FAAH1_RAT35 100% 0.497 PF01425 C3_S144 - (0)20 4 / 17 / 14 16--
165PF00069_MK08_MOUSE36 100% 0.469 PF00069 C1_S149 - (8)20 6 / 18 / 10 28 7 -0.36
166PF00018_LCK_HUMAN58 100% 0.572 PF00018 C2_S173 - (4)20 23 / 30 / 5 15 146 0.42
167PF00069_KAPCA_MOUSE65 100% 0.823 PF00069 C1_S1129 - (38)20 9 / 46 / 55 27 15 -0.39
168PF01652_IF4E_MOUSE23 100% 0.750 PF01652 C6_S129 - (0)13 - / 22 / - 9--
169PF02274_DDAH1_HUMAN14 100% 0.609 PF02274 C1_S118 - (14)15 - / - / 12 6--
170PF00850_HDAC1_HUMAN15 100% 0.452 PF00850 C1_S128 - (0)16 - / 7 / 9 8--
171PF00653_XIAP_HUMAN59 100% 0.464 PF00653 C13_S1104 - (0)18 1 / 35 / 23 11--
172PF00105_ESR2_HUMAN61 100% 0.274 PF00105 C4_S199 - (0)20 4 / 47 / 12 29--
173PF00069_AAPK2_HUMAN12 100% 0.350 PF00069 C1_S123 - (4)12 1 / 10 / - 7 3 0.82
174PF00105_ANDR_MOUSE65 100% 0.208 PF00105 C4_S1125 - (0)20 3 / 67 / 23 22--
175PF00069_MARK1_HUMAN14 100% 0.217 PF00069 C1_S128 - (6)12 3 / 9 / 2 9 12 0.37
176PF00069_MK08_HUMAN37 100% 0.418 PF00069 C1_S148 - (7)20 6 / 19 / 10 29 55 -0.08
177PF00105_ERR1_HUMAN18 100% 0.287 PF00105 C1_S153 - (0)13 2 / 15 / 4 8--
178PF00074_RNAS1_HUMAN19 100% 0.405 PF00074 C8_S123 - (0)18 - / 4 / 13 8 8 0.22
179PF00186_DYR_HUMAN65 100% 0.848 PF00186 C4_S1146 - (84)20 58 / 44 / 16 37--
180PF00069_MKNK2_HUMAN16 100% 0.307 PF00069 C1_S140 - (1)16 - / 4 / 5 8 12 0.08
181PF00144_BLAC_STAAU11 100% 0.827 PF00144 C1_S124 - (5)11 - / - / 11 9--
182PF00069_MYLK2_HUMAN17 100% 0.237 PF00069 C1_S129 - (12)16 - / 7 / 8 10 11 0.01
183PF01596_COMT_RAT19 100% 0.452 PF01596 C1_S140 - (14)17 8 / 5 / 6 15--
184PF00069_AURKA_HUMAN54 100% 0.353 PF00069 C1_S175 - (10)20 5 / 42 / 6 37 168 -0.18
185PF00069_PHKG2_HUMAN15 100% 0.362 PF00069 C1_S137 - (13)14 - / 5 / 13 9 15 -0.32
186PF00351_PH4H_HUMAN14 100% 0.610 PF00351 C4_S120 - (16)12 - / - / 17 7--
187PF00084_GABR1_HUMAN8 100% 0.243 PF00084 C2_S132 - (0)8 - / 2 / 6 8--
188PF00074_RNS_BOVIN36 100% 0.478 PF00074 C8_S143 - (0)20 - / 4 / 26 13 5 0.03
189PF00908_RMLC_MYCTU15 100% 0.899 PF00908 C2_S145 - (0)13 - / - / 17 7--
190PF00069_MK07_HUMAN14 100% 0.250 PF00069 C1_S120 - (7)12 - / 7 / 7 8 7 0.12
191PF00069_KCC4_HUMAN16 100% 0.277 PF00069 C1_S136 - (11)17 - / 7 / 13 11 5 -0.42
192PF00105_ESR2_RAT62 100% 0.268 PF00105 C4_S1129 - (0)20 4 / 51 / 42 28--
193PF00112_CATK_HUMAN50 100% 0.538 PF00112 C4_S167 - (0)20 - / 10 / 37 33--
194PF00161_RICI_RICCO30 100% 0.378 PF00161 C2_S134 - (0)20 1 / 6 / 17 20--
195PF07714_ALK_HUMAN12 100% 0.098 PF07714 C1_S113 - (0)12 5 / 5 / 1 9--
196PF00089_THRB_BOVIN45 100% 0.371 PF00089 C4_S187 - (0)20 14 / 40 / 13 13--
197PF10391_DPOLB_HUMAN60 100% 0.762 PF10391 C1_S1181 - (160)12 - / 2 / 66 12--
198PF00613_PK3CG_HUMAN7 100% 0.402 PF00613 C2_S18 - (1)7 - / 5 / 2 7--
199PF00215_PYRF_YEAST22 100% 0.787 PF00215 C2_S152 - (46)20 - / 5 / 22 11--
200PF00069_M3K5_HUMAN17 100% 0.128 PF00069 C1_S143 - (9)19 4 / 8 / 8 12 6 0.22

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