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)
300PF00069_MARK2_HUMAN14 100% 0.213 PF00069 C1_S130 - (7)12 3 / 9 / 2 9 11 0.12
301PF00089_THRB_BOVIN45 100% 0.371 PF00089 C4_S187 - (0)20 14 / 40 / 13 13--
302PF00102_PTN2_HUMAN17 100% 0.351 PF00102 C1_S121 - (0)16 - / 13 / 4 14--
303PF07647_EPHA7_HUMAN29 100% 0.182 PF00536 C2_S130 - (10)20 - / 8 / 20 15--
304PF00069_CDK4_HUMAN17 100% 0.499 PF00069 C1_S129 - (7)18 - / 7 / 9 12 89 -0.03
305PF01471_MMP7_HUMAN15 100% 0.845 PF01471 C1_S126 - (0)15 2 / 8 / 6 10--
306PF00397_PIN1_HUMAN36 100% 0.566 PF00397 C4_S143 - (0)20 - / 14 / 17 25--
307PF00069_MK14_HUMAN51 100% 0.777 PF00069 C1_S169 - (5)20 13 / 25 / 16 41 271 0.12
308PF02274_DDAH1_HUMAN14 100% 0.609 PF02274 C1_S118 - (14)15 - / - / 12 6--
309PF01593_AOFA_HUMAN44 100% 0.471 PF01593 C1_S1113 - (75)10 44 / 3 / 31 13--
310PF00069_MAPK3_HUMAN18 100% 0.389 PF00069 C1_S134 - (6)19 - / 15 / 6 13--
311PF01327_DEF_STRP712 100% 0.476 PF01327 C2_S130 - (3)12 - / 4 / 9 7--
312PF00017_KSYK_HUMAN35 100% 0.447 PF07714 C2_S148 - (10)20 6 / 23 / 8 27 55 0.19
313PF00653_BIRC7_HUMAN39 100% 0.228 PF00653 C1_S151 - (0)20 - / 24 / 10 12--
314PF00069_MK14_MOUSE30 100% 0.745 PF00069 C1_S142 - (5)20 6 / 14 / 9 19 19 -0.02
315PF00069_GSK3B_MOUSE35 100% 0.676 PF00069 C1_S160 - (13)20 1 / 17 / 16 16 1 -
316PF00850_HDAC2_HUMAN13 100% 0.468 PF00850 C1_S126 - (0)13 - / 5 / 9 6--
317PF00071_CDC42_CHICK61 100% 0.509 PF00071 C3_S173 - (68)14 3 / 48 / 8 6 51 0.30
318PF00069_ST17B_HUMAN15 100% 0.398 PF00069 C1_S131 - (12)15 - / 4 / 10 7 9 0.11
319PF00440_ETHR_MYCTU18 100% 0.552 PF00440 C1_S138 - (0)17 8 / 11 / - 14--
320PF00089_THRB_HUMAN45 100% 0.378 PF00089 C5_S184 - (0)20 15 / 40 / 12 17--
321PF00105_PRGR_PONPY35 100% 0.823 PF00105 C5_S168 - (0)20 6 / 31 / 4 19--
322PF00061_LACB_BOVIN23 100% 0.482 PF00061 C4_S140 - (0)20 - / 3 / 19 15 2 1.00
323PF00105_PPARG_HUMAN61 100% 0.444 PF00105 C3_S182 - (0)20 5 / 27 / 33 33--
324PF00135_ACES_TORCA42 100% 0.717 PF00135 C1_S175 - (1)20 8 / 10 / 11 17--
325PF00685_ST1E1_HUMAN26 100% 0.797 PF00685 C3_S175 - (55)11 26 / 4 / 11 7--
326PF01180_PYRD_RAT29 100% 0.487 PF01180 C3_S1114 - (68)19 30 / 23 / 33 25--
327PF00069_MK08_HUMAN37 100% 0.418 PF00069 C1_S148 - (7)20 6 / 19 / 10 29 55 -0.08
328PF01652_IF4E_HUMAN23 100% 0.748 PF01652 C8_S131 - (0)13 - / 23 / - 9--
329PF00089_TRY2_RAT41 100% 0.874 PF00089 C1_S156 - (0)20 - / 5 / 27 9--
330PF02798_HPGDS_HUMAN34 100% 0.756 PF02798 C1_S136 - (0)20 - / 18 / 17 17--
331PF00026_BACE2_HUMAN19 100% 0.404 PF00026 C7_S136 - (0)19 3 / 6 / 8 13 17 0.66
332PF05652_DCPS_HUMAN12 100% 0.471 PF05652 C2_S121 - (0)12 4 / 4 / 4 7--
333PF08515_BMR1B_HUMAN16 100% 0.310 PF08515 C1_S119 - (0)17 1 / 14 / 1 13--
334PF00069_PHO85_YEAST20 100% 0.593 PF00069 C1_S127 - (9)20 - / 7 / 11 13--
335PF00069_CSK21_RAT49 100% 0.665 PF00069 C1_S185 - (14)20 3 / 22 / 20 22 25 0.03
336PF00348_GGPPS_YEAST44 100% 0.422 PF00348 C1_S166 - (26)20 2 / 19 / 26 19--
337PF00069_TNIK_HUMAN13 100% 0.115 PF00069 C1_S118 - (0)12 - / 4 / 7 9 18 -0.02
338PF02825_PAR14_HUMAN21 100% 0.050 PF02825 C2_S127 - (1)14 - / 9 / 13 8--
339PF02146_HST2_YEAST25 100% 0.461 PF02146 C3_S169 - (28)19 15 / 20 / 11 7--
340PF01652_IF4E_RABIT23 100% 0.750 PF01652 C6_S129 - (0)13 - / 23 / - 9--
341PF00026_RENI_HUMAN48 100% 0.440 PF00026 C5_S177 - (0)20 19 / 28 / 8 28 29 -0.38
342PF02196_BRAF_HUMAN55 100% 0.198 PF02196 C2_S174 - (4)20 18 / 32 / 4 25--
343PF00439_BRDT_HUMAN60 100% 0.111 PF00439 C6_S1101 - (0)20 1 / 30 / 25 38--
344PF00089_KLK6_HUMAN13 100% 0.767 PF00089 C1_S119 - (0)11 - / 2 / 10 6--
345PF02799_NMT1_HUMAN23 100% 0.414 PF02799 C1_S143 - (0)14 23 / 18 / - 13--
346PF08123_DOT1L_HUMAN12 100% 0.227 PF08123 C2_S113 - (0)12 6 / 5 / 2 10--
347PF00351_PH4H_RAT14 100% 0.609 PF00351 C1_S120 - (16)12 - / - / 17 7--
348PF00067_CP51_MYCTU13 100% 0.796 PF00067 C1_S163 - (5)7 9 / 2 / 8 8--
349PF00641_MDM4_HUMAN25 100% 0.122 PF00641 C2_S138 - (0)9 2 / 18 / 3 6--
350PF00105_PRGR_HUMAN35 100% 0.221 PF00105 C4_S167 - (0)20 6 / 31 / 4 19--

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