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)
300PF07714_FLT3_HUMAN15 87% 0.158 PF07714 C2_S116 - (0)15 5 / 7 / 3 14--
301PF07714_CSF1R_HUMAN14 87% 0.161 PF07714 C2_S115 - (0)14 5 / 7 / 2 12--
302PF07714_LTK_HUMAN12 74% 0.169 PF07714 C1_S113 - (0)13 5 / 5 / 2 9--
303PF07714_ALK_HUMAN12 100% 0.098 PF07714 C1_S113 - (0)12 5 / 5 / 1 9--
304PF07714_NTRK3_HUMAN10 95% 0.179 PF07714 C2_S111 - (0)10 5 / 4 / 1 10--
305PF00105_ESR2_RAT62 100% 0.268 PF00105 C4_S1129 - (0)20 4 / 51 / 42 28--
306PF00105_ESR2_HUMAN61 100% 0.274 PF00105 C4_S199 - (0)20 4 / 47 / 12 29--
307PF00433_AKT1_HUMAN29 100% 0.400 PF00433 C1_S162 - (8)20 4 / 40 / 10 21--
308PF00433_AKT1_MOUSE29 98% 0.398 PF00433 C1_S162 - (8)20 4 / 40 / 10 21--
309PF00069_AURKB_MOUSE36 91% 0.399 PF00069 C1_S159 - (11)20 4 / 24 / 9 25--
310PF00069_MK09_HUMAN32 97% 0.398 PF00069 C1_S152 - (6)11 4 / 23 / 11 9 9 0.23
311PF00069_PDPK1_HUMAN31 100% 0.269 PF00069 C2_S162 - (10)20 4 / 20 / 6 25 37 0.68
312PF00105_RORG_HUMAN20 100% 0.291 PF00105 C3_S159 - (0)18 4 / 18 / 6 10--
313PF01425_FAAH1_RAT35 100% 0.497 PF01425 C3_S144 - (0)20 4 / 17 / 14 16--
314PF07714_FAK1_HUMAN31 100% 0.308 PF07714 C1_S132 - (3)20 4 / 15 / 10 15--
315PF00294_ADK_HUMAN20 100% 0.761 PF00294 C1_S152 - (40)16 4 / 15 / 10 8--
316PF00149_PP2AA_HUMAN22 100% 0.564 PF00149 C3_S128 - (0)6 4 / 14 / 3 7--
317PF00149_PP2AA_BOVIN22 100% 0.564 PF00149 C3_S128 - (0)6 4 / 14 / 3 7--
318PF01471_MMP3_HUMAN37 100% 0.513 PF01471 C3_S146 - (0)20 4 / 12 / 17 20--
319PF00105_GAG_AVIER15 87% 0.209 PF00105 C1_S143 - (0)10 4 / 12 / 2 7--
320PF00105_THA_CHICK15 100% 0.330 PF00105 C3_S140 - (0)9 4 / 11 / - 6--
321PF00659_PLK1_XENLA16 86% 0.264 PF00659 C1_S141 - (6)19 4 / 9 / 5 13--
322PF01471_MMP16_HUMAN13 100% 0.398 PF01471 C1_S122 - (0)12 4 / 9 / 3 7--
323PF00069_M3K5_HUMAN17 100% 0.128 PF00069 C1_S143 - (9)19 4 / 8 / 8 12 6 0.22
324PF01471_MMP10_HUMAN37 100% 0.459 PF01471 C2_S146 - (0)20 4 / 7 / 21 20--
325PF03167_UNG_HUMAN18 100% 0.625 PF03167 C1_S130 - (0)11 4 / 7 / 11 6--
326PF01471_MMP14_HUMAN14 100% 0.375 PF01471 C1_S125 - (0)12 4 / 7 / 7 6--
327PF00069_M3K15_HUMAN14 83% 0.101 PF00069 C1_S146 - (6)17 4 / 7 / 6 10 6 0.80
328PF00090_ATS4_HUMAN13 99% 0.167 PF01421 C3_S130 - (0)11 4 / 7 / 2 9--
329PF01909_TDT_HUMAN20 95% 0.406 PF01909 C2_S146 - (36)13 4 / 5 / 17 7--
330PF00303_DRTS_TOXGO11 93% 0.461 PF00303 C4_S134 - (21)13 4 / 5 / 6 8--
331PF01909_TDT_BOVIN19 82% 0.388 PF01909 C2_S126 - (18)12 4 / 4 / 17 7--
332PF05652_DCPS_HUMAN12 100% 0.471 PF05652 C2_S121 - (0)12 4 / 4 / 4 7--
333PF00026_CARP_YEAST11 100% 0.631 PF00026 C2_S144 - (0)10 4 / 1 / 14 7 1 -
334PF14604_ACK1_HUMAN13 100% 0.163 PF07714 C1_S118 - (3)13 4 / 1 / 8 9--
335PF00105_ANDR_MOUSE65 100% 0.208 PF00105 C4_S1125 - (0)20 3 / 67 / 23 22--
336PF00105_ANDR_HUMAN65 100% 0.208 PF00105 C2_S1122 - (0)20 3 / 67 / 22 22--
337PF00105_ANDR_RAT65 100% 0.211 PF00105 C2_S1122 - (0)20 3 / 67 / 20 22--
338PF13931_KIF11_HUMAN44 100% 0.182 PF13931 C1_S175 - (0)20 3 / 55 / 10 21--
339PF00071_CDC42_CHICK61 100% 0.509 PF00071 C3_S173 - (68)14 3 / 48 / 8 6 51 0.30
340PF00433_AKT3_HUMAN29 86% 0.396 PF00433 C1_S162 - (8)20 3 / 40 / 9 21--
341PF00069_CHK1_HUMAN59 100% 0.296 PF00069 C1_S178 - (4)20 3 / 36 / 20 56 14 0.23
342PF00433_SGK1_HUMAN30 99% 0.368 PF00433 C1_S159 - (9)20 3 / 35 / 6 20--
343PF00254_FKB1A_BOVIN49 100% 0.776 PF00254 C3_S157 - (0)20 3 / 32 / 5 15--
344PF00254_FKB1A_HUMAN49 100% 0.748 PF00254 C3_S157 - (0)20 3 / 32 / 5 15--
345PF02267_CD38_HUMAN48 99% 0.501 PF02267 C9_S163 - (42)20 3 / 26 / 19 22--
346PF00069_MK01_RAT49 100% 0.778 PF00069 C1_S185 - (14)20 3 / 25 / 26 29--
347PF00069_MK01_MOUSE49 100% 0.778 PF00069 C1_S185 - (14)20 3 / 25 / 26 29--
348PF00069_MP2K6_HUMAN18 100% 0.396 PF00069 C1_S151 - (22)20 3 / 24 / 6 14 10 -0.11
349PF00069_MK01_HUMAN48 100% 0.782 PF00069 C1_S181 - (14)20 3 / 23 / 23 29 318 0.51
350PF00017_JAK2_HUMAN29 99% 0.135 PF00017 C2_S136 - (5)20 3 / 23 / 4 21 294 0.18

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