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)
400PF00106_DHI1_HUMAN61 100% 0.477 PF00106 C1_S1141 - (84)8 63 / 30 / 8 13--
401PF00089_CEL2A_RAT15 82% 0.477 PF00089 C1_S124 - (0)10 - / - / 8 6--
402PF01327_DEF_STRP712 100% 0.476 PF01327 C2_S130 - (3)12 - / 4 / 9 7--
403PF00615_ARBK1_HUMAN18 100% 0.476 PF00615 C1_S133 - (15)17 - / 8 / 11 8--
404PF01327_DEF_STRR612 100% 0.476 PF01327 C2_S130 - (3)12 - / 4 / 9 7--
405PF00089_UROK_HUMAN48 100% 0.475 PF00089 C2_S162 - (0)20 - / 18 / 24 27--
406PF01327_DEF_STRPN12 99% 0.475 PF01327 C3_S130 - (3)12 - / 4 / 9 7--
407PF00069_MP2K3_HUMAN18 84% 0.474 PF00069 C1_S155 - (23)20 3 / 21 / 8 7 11 -0.27
408PF02799_NMT_PLAF736 80% 0.473 PF02799 C1_S170 - (0)20 43 / 24 / - 13--
409PF02868_THER_BACTH57 100% 0.473 PF02868 C1_S1140 - (0)20 - / 13 / 50 25--
410PF03098_PGH1_BOVIN37 98% 0.473 PF03098 C1_S174 - (4)20 - / 27 / 23 15--
411PF01471_MMP12_MOUSE16 70% 0.471 PF01471 C2_S128 - (0)18 - / 11 / 10 11--
412PF01593_AOFA_HUMAN44 100% 0.471 PF01593 C1_S1113 - (75)10 44 / 3 / 31 13--
413PF05652_DCPS_HUMAN12 100% 0.471 PF05652 C2_S121 - (0)12 4 / 4 / 4 7--
414PF02065_AGAL_COFAR18 73% 0.470 PF02065 C2_S140 - (30)15 - / - / 15 6--
415PF00069_MP2K1_MOUSE37 99% 0.470 PF00069 C1_S185 - (33)20 5 / 39 / 17 10--
416PF00069_MP2K1_HUMAN37 100% 0.469 PF00069 C1_S186 - (33)20 5 / 40 / 17 10 22 0.30
417PF00069_ST32A_HUMAN14 100% 0.469 PF00433 C1_S144 - (10)15 - / 11 / 4 10 6 -0.44
418PF00069_MK08_MOUSE36 100% 0.469 PF00069 C1_S149 - (8)20 6 / 18 / 10 28 7 -0.36
419PF01425_FAAH1_HUMAN35 85% 0.469 PF01425 C7_S144 - (0)20 3 / 21 / 11 15--
420PF01593_AOFA_MOUSE39 95% 0.468 PF01593 C1_S1103 - (65)10 39 / 3 / 28 12--
421PF00850_HDAC2_HUMAN13 100% 0.468 PF00850 C1_S126 - (0)13 - / 5 / 9 6--
422PF00018_LYN_MOUSE62 99% 0.468 PF00018 C3_S172 - (3)20 26 / 30 / 6 19--
423PF00615_ARBK2_HUMAN18 84% 0.468 PF00615 C1_S134 - (15)17 - / 8 / 11 8--
424PF00106_DHI1_MOUSE55 100% 0.467 PF00106 C4_S1129 - (74)20 55 / 26 / 15 16--
425PF00069_MP2K1_RABIT37 99% 0.467 PF00069 C1_S187 - (34)20 5 / 40 / 17 10--
426PF00089_CELA1_HUMAN54 89% 0.467 PF00089 C2_S1104 - (0)20 2 / 1 / 39 12 7 0.70
427PF00112_CATL1_BOVIN24 83% 0.466 PF00112 C4_S134 - (0)19 2 / 5 / 14 10--
428PF00018_BLK_MOUSE29 75% 0.466 PF00018 C2_S140 - (4)20 8 / 18 / 5 22--
429PF05649_NEP_RABIT8 93% 0.466 PF05649 C2_S110 - (0)10 - / 4 / 5 8--
430PF00112_PEPT1_DERPT14 100% 0.465 PF00112 C1_S124 - (0)13 - / 1 / 12 9--
431PF03098_PGH1_SHEEP37 99% 0.465 PF03098 C1_S174 - (4)20 - / 27 / 25 15--
432PF05649_NEP_HUMAN8 100% 0.465 PF05649 C2_S110 - (0)9 - / 4 / 5 8--
433PF00653_XIAP_HUMAN59 100% 0.464 PF00653 C13_S1104 - (0)18 1 / 35 / 23 11--
434PF01327_DEF1A_ARATH25 99% 0.462 PF01327 C2_S139 - (8)15 - / 7 / 17 7--
435PF00303_DRTS_TOXGO11 93% 0.461 PF00303 C4_S134 - (21)13 4 / 5 / 6 8--
436PF02146_HST2_YEAST25 100% 0.461 PF02146 C3_S169 - (28)19 15 / 20 / 11 7--
437PF01471_MMP13_RAT56 97% 0.460 PF01471 C3_S190 - (0)20 20 / 31 / 6 18--
438PF07977_FABZ_HELPY18 97% 0.460 PF07977 C1_S125 - (0)16 - / - / 19 9--
439PF00233_PDE4B_HUMAN54 100% 0.460 PF00233 C9_S179 - (9)20 6 / 22 / 20 24--
440PF00018_LYN_HUMAN60 100% 0.460 PF00018 C3_S175 - (4)20 25 / 29 / 7 18 57 0.28
441PF00089_CMA1_RAT18 84% 0.460 PF00089 C1_S134 - (0)16 - / - / 10 7--
442PF02180_B2CL1_HUMAN42 100% 0.460 PF02180 C1_S179 - (0)20 23 / 11 / 12 15--
443PF01471_MMP10_HUMAN37 100% 0.459 PF01471 C2_S146 - (0)20 4 / 7 / 21 20--
444PF00494_FDFT_HUMAN12 100% 0.459 PF00494 C3_S122 - (0)9 9 / 3 / 1 7--
445PF00069_KC1A_HUMAN34 76% 0.459 PF00069 C1_S153 - (5)20 - / 31 / 6 14 14 0.49
446PF03098_PGH1_HUMAN37 93% 0.458 PF03098 C1_S174 - (4)20 - / 27 / 24 15--
447PF00018_LYN_RAT61 98% 0.457 PF00018 C2_S171 - (3)20 26 / 30 / 5 19--
448PF00017_KSYK_RAT35 97% 0.456 PF07714 C2_S148 - (10)20 6 / 23 / 8 27--
449PF00105_NR1H3_HUMAN32 100% 0.455 PF00105 C6_S162 - (0)20 15 / 11 / 7 11--
450PF00105_RXRA_HUMAN33 100% 0.455 PF00105 C4_S149 - (0)20 15 / 13 / 4 16--

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