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)
200PF00105_RARA_HUMAN24 100% 0.273 PF00105 C2_S172 - (0)19 15 / 9 / 14 12--
201PF00105_PRGR_RABIT35 99% 0.221 PF00105 C4_S172 - (0)20 6 / 32 / 5 19--
202PF00018_LYN_MOUSE62 99% 0.468 PF00018 C3_S172 - (3)20 26 / 30 / 6 19--
203PF00067_CP51A_RAT16 94% 0.511 PF00067 C4_S171 - (2)7 13 / 7 / 6 10--
204PF00105_RARB_HUMAN25 100% 0.276 PF00105 C2_S171 - (0)19 16 / 10 / 13 12--
205PF00012_HSP7C_HUMAN55 100% 0.604 PF00012 C2_S171 - (55)15 11 / 36 / 8 9 1 -
206PF00018_LYN_RAT61 98% 0.457 PF00018 C2_S171 - (3)20 26 / 30 / 5 19--
207PF00018_HCK_HUMAN59 100% 0.664 PF00018 C4_S171 - (4)20 25 / 29 / 5 18 49 0.21
208PF00545_RNT1_ASPOR59 100% 0.511 PF00545 C8_S170 - (0)15 - / 14 / 46 8--
209PF00850_HDAC8_MOUSE35 96% 0.596 PF00850 C5_S170 - (0)12 - / 5 / 26 7--
210PF00233_PDE10_MOUSE55 96% 0.191 PF00233 C3_S170 - (8)20 9 / 27 / 19 37--
211PF00012_HSP7C_BOVIN55 100% 0.613 PF00012 C1_S170 - (0)15 11 / 36 / 8 9 1 -
212PF00850_HDAC8_HUMAN35 100% 0.615 PF00850 C4_S170 - (0)12 - / 5 / 26 8--
213PF00233_PDE10_HUMAN55 100% 0.199 PF00233 C3_S170 - (8)20 8 / 24 / 23 34--
214PF00067_CP2CB_RAT20 75% 0.443 PF00067 C3_S170 - (13)10 21 / 2 / 13 13--
215PF02799_NMT_PLAF736 80% 0.473 PF02799 C1_S170 - (0)20 43 / 24 / - 13--
216PF00233_PDE10_RAT55 99% 0.186 PF00233 C3_S170 - (8)20 9 / 27 / 19 38--
217PF00105_VDR_RAT50 99% 0.298 PF00105 C5_S169 - (0)20 49 / 2 / - 42--
218PF02146_HST2_YEAST25 100% 0.461 PF02146 C3_S169 - (28)19 15 / 20 / 11 7--
219PF02146_SIR2_HUMAN28 100% 0.600 PF02146 C1_S169 - (22)20 14 / 13 / 8 9--
220PF00012_HSP71_HUMAN53 100% 0.580 PF00012 C1_S169 - (0)12 11 / 36 / 5 7 9 0.60
221PF00105_VDR_PIG50 93% 0.435 PF00105 C5_S169 - (0)20 48 / 2 / - 42--
222PF00105_VDR_BOVIN50 90% 0.420 PF00105 C4_S169 - (0)20 48 / 2 / - 42--
223PF00069_MK14_HUMAN51 100% 0.777 PF00069 C1_S169 - (5)20 13 / 25 / 16 41 271 0.12
224PF00105_PRGR_RAT35 96% 0.229 PF00105 C4_S169 - (0)20 6 / 31 / 4 19--
225PF00105_VDR_MOUSE50 97% 0.299 PF00105 C4_S169 - (0)20 49 / 2 / - 42--
226PF00105_RARG_MOUSE24 100% 0.441 PF00105 C2_S168 - (0)17 16 / 9 / 6 12--
227PF00105_VDR_HUMAN50 99% 0.428 PF00105 C5_S168 - (0)20 48 / 2 / - 42--
228PF01048_MTNN_ECOL636 100% 0.801 PF01048 C2_S168 - (35)20 - / 19 / 15 10--
229PF00273_ALBU_HUMAN38 100% 0.707 PF00273 C4_S168 - (0)20 - / 7 / 14 12--
230PF01266_OXDA_RAT10 81% 0.564 PF01266 C1_S168 - (36)6 10 / 1 / 8 6--
231PF00273_ALBU_RAT38 75% 0.573 PF00273 C6_S168 - (0)20 - / 10 / 15 11--
232PF00105_PRGR_PONPY35 100% 0.823 PF00105 C5_S168 - (0)20 6 / 31 / 4 19--
233PF00273_ALBU_MOUSE38 76% 0.556 PF00273 C4_S168 - (0)20 - / 6 / 19 11--
234PF00105_RARG_HUMAN24 100% 0.444 PF00105 C3_S168 - (0)17 16 / 9 / 6 12--
235PF01048_MTNN_SHIB336 100% 0.801 PF01048 C2_S168 - (35)20 - / 19 / 15 10--
236PF01187_MIF_HUMAN49 100% 0.725 PF01187 C5_S168 - (3)20 - / 2 / 30 11--
237PF01712_DGUOK_HUMAN21 100% 0.388 PF01712 C4_S167 - (54)15 3 / 18 / 21 15--
238PF00112_CATK_CANFA50 99% 0.535 PF00112 C3_S167 - (0)20 - / 10 / 38 32--
239PF00105_PPARA_MOUSE30 92% 0.501 PF00105 C4_S167 - (0)20 6 / 13 / 11 14--
240PF00112_CATK_HUMAN50 100% 0.538 PF00112 C4_S167 - (0)20 - / 10 / 37 33--
241PF00069_PAK6_HUMAN24 100% 0.229 PF00069 C1_S167 - (17)18 3 / 14 / 13 10 8 0.51
242PF00112_CATK_RABIT51 99% 0.514 PF00112 C4_S167 - (0)20 - / 3 / 40 29--
243PF00303_TYSY_LACCA54 100% 0.832 PF00303 C8_S167 - (53)20 - / 2 / 64 11--
244PF00303_TYSY_RAT34 100% 0.771 PF00303 C6_S167 - (33)14 - / 12 / 34 6--
245PF00112_CATK_RAT50 90% 0.430 PF00112 C3_S167 - (0)20 - / 3 / 42 30--
246PF00105_PRGR_HUMAN35 100% 0.221 PF00105 C4_S167 - (0)20 6 / 31 / 4 19--
247PF00089_TRYB1_RAT44 77% 0.514 PF00089 C1_S166 - (0)20 - / 16 / 19 9--
248PF00026_BACE1_HUMAN47 100% 0.613 PF00026 C7_S166 - (0)20 17 / 16 / 13 25 43 -0.07
249PF00105_PPARA_RAT30 92% 0.494 PF00105 C2_S166 - (0)20 6 / 12 / 12 14--
250PF10613_GRIK1_HUMAN47 97% 0.326 PF10613 C1_S166 - (0)20 - / - / 40 10--

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