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)
150PF00105_VDR_HUMAN50 99% 0.428 PF00105 C5_S168 - (0)20 48 / 2 / - 42--
151PF00112_CATK_HUMAN50 100% 0.538 PF00112 C4_S167 - (0)20 - / 10 / 37 33--
152PF00186_DYR_STAAW50 98% 0.589 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
153PF00068_PA21B_PIG50 100% 0.399 PF00068 C6_S196 - (0)20 - / 10 / 28 15--
154PF00105_VDR_MOUSE50 97% 0.299 PF00105 C4_S169 - (0)20 49 / 2 / - 42--
155PF00491_ARGI1_HUMAN50 100% 0.795 PF00491 C10_S150 - (22)20 - / - / 26 10--
156PF00112_CATK_RAT50 90% 0.430 PF00112 C3_S167 - (0)20 - / 3 / 42 30--
157PF00186_DYR_STAAU50 100% 0.624 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
158PF00069_PIM1_HUMAN49 100% 0.392 PF00069 C1_S1102 - (10)20 - / 27 / 38 41 178 -0.11
159PF00069_MK01_MOUSE49 100% 0.778 PF00069 C1_S185 - (14)20 3 / 25 / 26 29--
160PF00069_MK01_RAT49 100% 0.778 PF00069 C1_S185 - (14)20 3 / 25 / 26 29--
161PF00089_THRB_RAT49 97% 0.369 PF00089 C5_S191 - (0)20 10 / 53 / 13 19--
162PF07647_TNKS1_MOUSE49 100% 0.519 PF07647 C1_S159 - (0)20 29 / 14 / 12 20--
163PF02375_KDM4A_HUMAN49 100% 0.202 PF02375 C5_S186 - (0)20 7 / 8 / 51 14--
164PF01187_MIF_HUMAN49 100% 0.725 PF01187 C5_S168 - (3)20 - / 2 / 30 11--
165PF00156_UMPS_HUMAN49 100% 0.534 PF00156 C3_S1103 - (98)20 - / 15 / 31 9--
166PF00254_FKB1A_BOVIN49 100% 0.776 PF00254 C3_S157 - (0)20 3 / 32 / 5 15--
167PF07647_TNKS1_HUMAN49 100% 0.072 PF07647 C2_S159 - (0)20 30 / 13 / 10 21--
168PF00069_CSK21_RAT49 100% 0.665 PF00069 C1_S185 - (14)20 3 / 22 / 20 22 25 0.03
169PF02375_KDM4C_HUMAN49 100% 0.190 PF02375 C7_S186 - (0)20 7 / 8 / 49 14--
170PF00069_CSK21_HUMAN49 100% 0.667 PF00069 C1_S184 - (14)20 3 / 22 / 19 22 84 0.34
171PF00303_TYSY_ENTFA49 100% 0.595 PF00303 C7_S162 - (48)20 - / 2 / 58 12--
172PF00254_FKB1A_HUMAN49 100% 0.748 PF00254 C3_S157 - (0)20 3 / 32 / 5 15--
173PF00026_RENI_HUMAN48 100% 0.440 PF00026 C5_S177 - (0)20 19 / 28 / 8 28 29 -0.38
174PF00068_PA21B_RAT48 80% 0.451 PF00068 C8_S194 - (0)20 - / 8 / 30 14--
175PF00026_RENI_MACMU48 99% 0.444 PF00026 C6_S180 - (0)20 19 / 28 / 8 28--
176PF02267_CD38_HUMAN48 99% 0.501 PF02267 C9_S163 - (42)20 3 / 26 / 19 22--
177PF00026_RENI_MACFA48 99% 0.444 PF00026 C6_S177 - (0)20 19 / 28 / 8 28--
178PF00069_MK01_HUMAN48 100% 0.782 PF00069 C1_S181 - (14)20 3 / 23 / 23 29 318 0.51
179PF00089_UROK_HUMAN48 100% 0.475 PF00089 C2_S162 - (0)20 - / 18 / 24 27--
180PF00068_PA21B_MOUSE48 81% 0.426 PF00068 C9_S193 - (0)20 - / 8 / 31 15--
181PF00026_BACE1_MOUSE47 98% 0.613 PF00026 C6_S166 - (0)20 17 / 16 / 13 26--
182PF00343_PYGM_RABIT47 100% 0.814 PF00343 C11_S190 - (27)20 - / 13 / 70 30--
183PF00026_BACE1_HUMAN47 100% 0.613 PF00026 C7_S166 - (0)20 17 / 16 / 13 25 43 -0.07
184PF10613_GRIK1_HUMAN47 97% 0.326 PF10613 C1_S166 - (0)20 - / - / 40 10--
185PF00026_CARP_CRYPA47 100% 0.667 PF00026 C5_S1116 - (0)20 14 / 15 / 35 27 1 -
186PF00089_TRYT_CANFA47 81% 0.523 PF00089 C1_S172 - (0)20 - / 15 / 23 9--
187PF00254_FKB1B_HUMAN47 100% 0.765 PF00254 C2_S154 - (0)20 1 / 35 / 5 16--
188PF00186_DYR_PNECA47 100% 0.803 PF00186 C4_S1116 - (59)20 44 / 27 / 20 39--
189PF00069_MK03_HUMAN46 88% 0.693 PF00069 C1_S182 - (15)20 2 / 23 / 25 28 5 -0.04
190PF00089_FA10_RAT46 86% 0.307 PF00089 C4_S154 - (0)20 2 / 38 / 4 34--
191PF00248_AK1CL_MOUSE46 100% 0.627 PF00248 C7_S1102 - (78)20 40 / 7 / 19 14--
192PF10613_GRIK1_RAT46 97% 0.321 PF10613 C1_S162 - (0)20 - / - / 38 12--
193PF01593_AOFB_BOVIN45 92% 0.816 PF01593 C1_S1110 - (73)10 45 / 4 / 30 11--
194PF00089_THRB_BOVIN45 100% 0.371 PF00089 C4_S187 - (0)20 14 / 40 / 13 13--
195PF00018_ITK_HUMAN45 100% 0.430 PF00018 C3_S157 - (3)20 5 / 26 / 14 27 67 -0.45
196PF00018_SRC_RSVSA45 100% 0.695 PF00018 C1_S156 - (4)20 18 / 22 / 6 27--
197PF00026_RENI1_MOUSE45 95% 0.421 PF00026 C7_S176 - (0)20 17 / 25 / 2 21--
198PF00557_MAP1_ECOL645 100% 0.803 PF00557 C1_S150 - (0)20 - / 2 / 41 26--
199PF10613_GRIK3_HUMAN45 96% 0.353 PF10613 C1_S160 - (0)17 - / - / 24 7--
200PF00089_THRB_HUMAN45 100% 0.378 PF00089 C5_S184 - (0)20 15 / 40 / 12 17--

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