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)
300PF04095_NAMPT_HUMAN42 100% 0.537 PF04095 C1_S196 - (8)20 - / - / 15 8--
301PF00061_RABP2_MOUSE34 93% 0.537 PF00061 C9_S145 - (0)20 - / 11 / 19 13 7 -0.32
302PF00069_KC1E_HUMAN35 100% 0.536 PF00069 C1_S150 - (4)20 - / 30 / 6 16 42 0.09
303PF00105_NR1H2_HUMAN32 100% 0.536 PF00105 C6_S159 - (0)20 16 / 10 / 7 12--
304PF09160_FIMH_ECOLI28 100% 0.536 PF09160 C2_S128 - (0)20 - / 11 / 16 13--
305PF12549_TY3H_HUMAN12 100% 0.536 PF00351 C1_S115 - (14)10 - / - / 15 7--
306PF00112_CATK_CANFA50 99% 0.535 PF00112 C3_S167 - (0)20 - / 10 / 38 32--
307PF00067_CP3A2_RAT14 73% 0.535 PF00067 C1_S177 - (8)17 14 / 8 / 10 8--
308PF00156_UMPS_HUMAN49 100% 0.534 PF00156 C3_S1103 - (98)20 - / 15 / 31 9--
309PF00089_TRY1_RAT41 89% 0.533 PF00089 C1_S155 - (0)20 - / 5 / 28 10--
310PF00069_CDK1_HUMAN23 66% 0.533 PF00069 C1_S141 - (7)20 1 / 4 / 20 13 80 -0.29
311PF00294_KHK_HUMAN17 100% 0.533 PF00294 C1_S140 - (18)18 - / 10 / 10 8--
312PF00144_BLC1_ECOLX53 98% 0.530 PF00144 C2_S172 - (24)20 - / 10 / 43 29--
313PF00194_CAH7_HUMAN24 100% 0.527 PF00194 C1_S137 - (3)20 - / - / 19 14--
314PF00194_CAH2_BOVIN61 100% 0.526 PF00194 C8_S194 - (3)20 - / 5 / 54 40--
315PF03331_LPXC_PSEA833 100% 0.525 PF03331 C1_S146 - (0)20 - / 30 / 7 15--
316PF01471_MMP8_RAT27 78% 0.524 PF01471 C1_S142 - (0)20 8 / 15 / 9 12--
317PF00194_CAH7_MOUSE25 94% 0.524 PF00194 C1_S149 - (5)20 - / - / 19 14--
318PF00089_TRYT_CANFA47 81% 0.523 PF00089 C1_S172 - (0)20 - / 15 / 23 9--
319PF09281_DPO1_THEAQ31 100% 0.522 PF09281 C1_S1160 - (88)7 33 / 15 / 17 17--
320PF00067_CP3A1_RAT16 74% 0.522 PF00067 C4_S178 - (8)19 14 / 9 / 11 10--
321PF00069_CDK1_MOUSE24 65% 0.521 PF00069 C1_S142 - (8)20 1 / 5 / 19 13--
322PF01425_FAAH1_MOUSE35 92% 0.521 PF01425 C6_S144 - (0)20 - / 22 / 14 16--
323PF00491_ARGI2_HUMAN27 100% 0.520 PF00491 C3_S131 - (20)16 - / - / 20 8--
324PF00069_CDK5_HUMAN19 100% 0.520 PF00069 C1_S138 - (6)18 1 / 3 / 16 11 10 -0.57
325PF00067_CP2CI_HUMAN23 81% 0.520 PF00067 C6_S177 - (13)10 23 / 3 / 9 12--
326PF02055_GLCM_MOUSE17 87% 0.519 PF02055 C6_S130 - (7)18 - / - / 12 7--
327PF00069_CSK2A_SCHPO51 71% 0.519 PF00069 C1_S189 - (12)20 - / 20 / 26 29--
328PF07647_TNKS1_MOUSE49 100% 0.519 PF07647 C1_S159 - (0)20 29 / 14 / 12 20--
329PF00155_AADAT_HUMAN8 100% 0.519 PF00155 C1_S134 - (18)12 1 / 4 / 7 7--
330PF12680_SDIS_PSEPU26 100% 0.518 PF12680 C1_S126 - (4)12 - / 3 / 19 6--
331PF01180_PYRD_MOUSE29 94% 0.518 PF01180 C2_S1113 - (67)20 30 / 25 / 30 24--
332PF00128_MALX3_YEAST21 100% 0.516 PF00128 C1_S146 - (0)14 - / - / 21 6--
333PF00112_CATH_RAT22 85% 0.514 PF00112 C2_S135 - (0)13 - / - / 16 10--
334PF00144_AMPC_PSEAE17 100% 0.514 PF00144 C1_S132 - (1)17 - / - / 14 13--
335PF00089_TRYB1_RAT44 77% 0.514 PF00089 C1_S166 - (0)20 - / 16 / 19 9--
336PF00067_CP2E1_HUMAN17 98% 0.514 PF00067 C7_S161 - (11)7 16 / - / 12 11 3 -0.50
337PF00693_KITH_HHV2H23 77% 0.514 PF00693 C4_S145 - (40)20 1 / 4 / 24 13--
338PF08715_R1AB_CVHSA41 100% 0.514 PF08715 C1_S147 - (0)20 1 / 19 / 19 13--
339PF00112_CATK_RABIT51 99% 0.514 PF00112 C4_S167 - (0)20 - / 3 / 40 29--
340PF01471_MMP3_HUMAN37 100% 0.513 PF01471 C3_S146 - (0)20 4 / 12 / 17 20--
341PF00106_DHI1_RAT55 87% 0.513 PF00106 C2_S1130 - (78)20 55 / 21 / 20 17--
342PF00067_CP51A_RAT16 94% 0.511 PF00067 C4_S171 - (2)7 13 / 7 / 6 10--
343PF00545_RNT1_ASPOR59 100% 0.511 PF00545 C8_S170 - (0)15 - / 14 / 46 8--
344PF00068_PA2A2_NAJNA33 96% 0.511 PF00068 C8_S146 - (12)20 - / 3 / 19 6--
345PF01230_HINT1_HUMAN16 100% 0.510 PF01230 C2_S130 - (0)17 - / 7 / 13 10--
346PF00069_CDK5_RAT20 99% 0.510 PF00069 C1_S140 - (8)19 1 / 3 / 17 12--
347PF00068_PA2GA_HUMAN33 100% 0.509 PF00068 C6_S146 - (0)20 14 / 7 / 8 12--
348PF00071_CDC42_CHICK61 100% 0.509 PF00071 C3_S173 - (68)14 3 / 48 / 8 6 51 0.30
349PF00018_FGR_HUMAN66 79% 0.507 PF00018 C2_S176 - (4)20 20 / 33 / 12 33 45 0.25
350PF00337_LEG4_HUMAN16 100% 0.507 PF00337 C6_S136 - (0)11 - / - / 18 6--

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