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)
300PF04886_MMP9_HUMAN24 99% 0.299 PF04886 C1_S133 - (0)20 - / 1 / 22 11--
301PF00144_AMPC_ECOLI53 100% 0.739 PF00144 C1_S173 - (1)20 - / 1 / 43 20--
302PF00194_CAH4_HUMAN24 100% 0.398 PF00194 C5_S143 - (7)20 - / 1 / 19 9--
303PF10613_GRIK1_RAT46 97% 0.321 PF10613 C1_S162 - (0)20 - / - / 38 12--
304PF07647_TNKS1_HUMAN49 100% 0.072 PF07647 C2_S159 - (0)20 30 / 13 / 10 21--
305PF00105_ESR1_HUMAN55 100% 0.269 PF00105 C6_S178 - (0)20 8 / 39 / 8 26--
306PF00233_PDE2A_BOVIN15 99% 0.370 PF00233 C1_S128 - (3)20 - / - / 18 15--
307PF01471_MMP13_RAT56 97% 0.460 PF01471 C3_S190 - (0)20 20 / 31 / 6 18--
308PF00069_DAPK1_HUMAN37 100% 0.113 PF00069 C2_S141 - (25)20 1 / 8 / 26 14 9 0.05
309PF00069_PIM2_HUMAN22 100% 0.443 PF00069 C1_S150 - (5)20 - / 14 / 16 18 104 -0.01
310PF00074_RNAS1_BISBI29 100% 0.433 PF00074 C9_S139 - (0)20 - / 1 / 24 9 5 0.19
311PF00595_NOS1_HUMAN66 97% 0.138 PF00595 C4_S1208 - (8)20 66 / - / 59 26--
312PF03098_PGH1_RAT37 87% 0.431 PF03098 C1_S174 - (4)20 - / 27 / 24 15--
313PF04095_NAMPT_HUMAN42 100% 0.537 PF04095 C1_S196 - (8)20 - / - / 15 8--
314PF00962_ADA_MOUSE27 100% 0.823 PF00962 C6_S146 - (16)20 2 / 9 / 14 17--
315PF00069_AURKB_MOUSE36 91% 0.399 PF00069 C1_S159 - (11)20 4 / 24 / 9 25--
316PF08127_CATB_BOVIN26 100% 0.429 PF08127 C1_S142 - (0)20 - / - / 26 11--
317PF02267_CD38_HUMAN48 99% 0.501 PF02267 C9_S163 - (42)20 3 / 26 / 19 22--
318PF00069_MP2K3_HUMAN18 84% 0.474 PF00069 C1_S155 - (23)20 3 / 21 / 8 7 11 -0.27
319PF07714_FGFR3_HUMAN54 98% 0.220 PF07714 C2_S156 - (26)20 2 / 20 / 30 15--
320PF00186_DYR_STAAW50 98% 0.589 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
321PF00186_DYR_CHICK65 100% 0.795 PF00186 C5_S1135 - (78)20 52 / 42 / 22 35--
322PF00194_CAH9_HUMAN25 99% 0.297 PF00194 C2_S144 - (7)20 - / - / 18 10--
323PF03098_PGH1_HUMAN37 93% 0.458 PF03098 C1_S174 - (4)20 - / 27 / 24 15--
324PF02244_CBPA1_HUMAN42 100% 0.569 PF02244 C3_S150 - (0)20 - / 5 / 31 19--
325PF00194_CAH3_HUMAN22 98% 0.793 PF00194 C1_S136 - (3)20 - / - / 19 13--
326PF01562_ADA17_HUMAN41 99% 0.165 PF01562 C4_S156 - (0)20 7 / 25 / 9 17--
327PF02196_BRAF_HUMAN55 100% 0.198 PF02196 C2_S174 - (4)20 18 / 32 / 4 25--
328PF00069_GSK3B_MOUSE35 100% 0.676 PF00069 C1_S160 - (13)20 1 / 17 / 16 16 1 -
329PF00433_KPCE_HUMAN22 72% 0.286 PF00433 C1_S150 - (12)20 - / 23 / 12 16--
330PF00069_PIM1_HUMAN49 100% 0.392 PF00069 C1_S1102 - (10)20 - / 27 / 38 41 178 -0.11
331PF00233_PDE5A_BOVIN34 98% 0.205 PF00233 C3_S156 - (5)20 1 / 28 / 9 17--
332PF00557_MAP1_ECOL645 100% 0.803 PF00557 C1_S150 - (0)20 - / 2 / 41 26--
333PF00603_PA_I34A140 97% 0.151 PF00603 C10_S152 - (0)20 - / - / 35 15--
334PF00105_RXRB_MOUSE34 98% 0.335 PF00105 C4_S150 - (0)20 19 / 10 / 5 17--
335PF00017_BMX_MOUSE31 93% 0.272 PF00018 C2_S142 - (2)20 5 / 25 / 3 22--
336PF00018_TEC_HUMAN32 67% 0.312 PF00018 C3_S139 - (2)20 5 / 26 / 3 27 18 0.58
337PF00183_HS90A_MOUSE27 100% 0.407 PF00183 C1_S128 - (0)20 1 / 17 / 10 24--
338PF00069_STK4_HUMAN20 100% 0.333 PF00069 C1_S141 - (11)20 2 / 13 / 6 15 22 0.19
339PF01471_MMP10_HUMAN37 100% 0.459 PF01471 C2_S146 - (0)20 4 / 7 / 21 20--
340PF00089_TPA_HUMAN23 100% 0.254 PF00089 C1_S135 - (0)20 - / 3 / 18 17--
341PF00273_ALBU_RAT38 75% 0.573 PF00273 C6_S168 - (0)20 - / 10 / 15 11--
342PF01327_DEF_PSEAE29 100% 0.728 PF01327 C2_S142 - (4)20 - / 10 / 16 9--
343PF08127_CATB_RAT26 99% 0.575 PF08127 C1_S142 - (0)20 - / 1 / 24 10--
344PF00105_RXRB_RAT34 98% 0.381 PF00105 C2_S142 - (0)20 18 / 11 / 5 17--
345PF00233_PDE4B_RAT54 99% 0.352 PF00233 C7_S179 - (9)20 6 / 22 / 20 24--
346PF00105_RXRA_MOUSE33 100% 0.450 PF00105 C6_S149 - (0)20 16 / 13 / 4 16--
347PF00069_MK10_HUMAN37 100% 0.384 PF00069 C2_S150 - (7)20 9 / 16 / 10 26 137 0.35
348PF02244_CBPB1_HUMAN59 100% 0.856 PF02244 C2_S165 - (0)20 23 / 17 / 16 24--
349PF00551_PUR3_ECOLI24 100% 0.883 PF00551 C5_S144 - (12)20 9 / 10 / 11 9--
350PF00061_RABP1_MOUSE34 100% 0.578 PF00061 C7_S146 - (0)20 - / 11 / 21 12 5 0.73

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