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)
50PF00186_DYR_PNECA47 100% 0.803 PF00186 C4_S1116 - (59)20 44 / 27 / 20 39--
51PF00186_DYR_ECOL664 100% 0.813 PF00186 C5_S1115 - (88)20 28 / 52 / 10 18--
52PF01180_PYRD_RAT29 100% 0.487 PF01180 C3_S1114 - (68)19 30 / 23 / 33 25--
53PF00107_ADH1B_HUMAN53 100% 0.772 PF00107 C1_S1114 - (70)20 33 / 3 / 30 12--
54PF01593_AOFA_HUMAN44 100% 0.471 PF01593 C1_S1113 - (75)10 44 / 3 / 31 13--
55PF01180_PYRD_MOUSE29 94% 0.518 PF01180 C2_S1113 - (67)20 30 / 25 / 30 24--
56PF00303_TYSY_ECO5760 100% 0.860 PF00303 C7_S1113 - (63)20 - / 9 / 50 11--
57PF01180_PYRD_HUMAN29 100% 0.506 PF01180 C4_S1113 - (67)6 30 / 24 / 33 23--
58PF00042_MYG_HUMAN61 98% 0.664 PF00042 C3_S1112 - (1)14 60 / - / 13 6--
59PF03414_BGAT_HUMAN57 100% 0.448 PF03414 C1_S1112 - (87)20 - / 24 / 57 15--
60PF01593_AOFA_BOVIN44 88% 0.451 PF01593 C1_S1112 - (73)10 44 / 2 / 34 10--
61PF01126_HMOX1_RAT62 100% 0.651 PF01126 C6_S1111 - (42)18 49 / 14 / 18 12--
62PF01593_AOFB_BOVIN45 92% 0.816 PF01593 C1_S1110 - (73)10 45 / 4 / 30 11--
63PF00186_DYR_CANAX39 99% 0.788 PF00186 C3_S1110 - (52)15 37 / 24 / 17 22--
64PF03098_PERL_HUMAN60 85% 0.396 PF03098 C1_S1110 - (0)20 9 / 16 / 44 17--
65PF00069_CSK2A_MAIZE60 100% 0.764 PF00069 C1_S1109 - (13)20 1 / 29 / 28 33 20 0.82
66PF01126_HMOX1_HUMAN61 100% 0.632 PF01126 C5_S1109 - (32)16 49 / 13 / 17 11--
67PF01593_AOFA_RAT39 99% 0.486 PF01593 C1_S1105 - (65)10 39 / 4 / 28 12--
68PF00653_XIAP_HUMAN59 100% 0.464 PF00653 C13_S1104 - (0)18 1 / 35 / 23 11--
69PF00089_CELA1_HUMAN54 89% 0.467 PF00089 C2_S1104 - (0)20 2 / 1 / 39 12 7 0.70
70PF00089_CELA1_PIG53 100% 0.761 PF00089 C2_S1104 - (0)20 3 / - / 41 12 13 0.88
71PF00156_UMPS_HUMAN49 100% 0.534 PF00156 C3_S1103 - (98)20 - / 15 / 31 9--
72PF01593_AOFA_MOUSE39 95% 0.468 PF01593 C1_S1103 - (65)10 39 / 3 / 28 12--
73PF00069_PIM1_HUMAN49 100% 0.392 PF00069 C1_S1102 - (10)20 - / 27 / 38 41 178 -0.11
74PF00248_AK1CL_MOUSE46 100% 0.627 PF00248 C7_S1102 - (78)20 40 / 7 / 19 14--
75PF00439_BRDT_HUMAN60 100% 0.111 PF00439 C6_S1101 - (0)20 1 / 30 / 25 38--
76PF00194_CAH2_RAT67 81% 0.582 PF00194 C7_S1100 - (3)20 - / 7 / 58 45--
77PF00089_UROK_MOUSE55 71% 0.313 PF00089 C3_S1100 - (0)20 - / 11 / 49 40--
78PF00105_ESR2_HUMAN61 100% 0.274 PF00105 C4_S199 - (0)20 4 / 47 / 12 29--
79PF00194_CAH2_HUMAN68 100% 0.873 PF00194 C6_S198 - (4)20 - / 5 / 57 42--
80PF00071_RASK_HUMAN64 96% 0.560 PF00071 C1_S198 - (0)20 21 / 47 / 17 15--
81PF00069_CDK2_HUMAN63 100% 0.809 PF00069 C1_S197 - (7)20 1 / 21 / 37 37 165 0.16
82PF04095_NAMPT_HUMAN42 100% 0.537 PF04095 C1_S196 - (8)20 - / - / 15 8--
83PF00068_PA21B_HUMAN50 100% 0.487 PF00068 C7_S196 - (0)20 - / 10 / 31 16 1 -
84PF00068_PA21B_PIG50 100% 0.399 PF00068 C6_S196 - (0)20 - / 10 / 28 15--
85PF00704_CHIB_SERMA25 100% 0.840 PF00704 C1_S195 - (4)15 2 / - / 13 9--
86PF00089_TRY1_BOVIN55 100% 0.815 PF00089 C1_S195 - (0)20 3 / 2 / 43 18--
87PF00068_PA21B_RAT48 80% 0.451 PF00068 C8_S194 - (0)20 - / 8 / 30 14--
88PF00194_CAH2_BOVIN61 100% 0.526 PF00194 C8_S194 - (3)20 - / 5 / 54 40--
89PF00068_PA21B_MOUSE48 81% 0.426 PF00068 C9_S193 - (0)20 - / 8 / 31 15--
90PF00089_UROK_RAT57 71% 0.333 PF00089 C2_S193 - (0)20 - / 5 / 56 40--
91PF01471_MMP13_BOVIN57 96% 0.446 PF01471 C3_S191 - (0)20 29 / 24 / 5 21--
92PF00089_THRB_RAT49 97% 0.369 PF00089 C5_S191 - (0)20 10 / 53 / 13 19--
93PF01471_MMP13_HUMAN57 100% 0.502 PF01471 C3_S191 - (0)20 28 / 24 / 5 18--
94PF00343_PYGM_RABIT47 100% 0.814 PF00343 C11_S190 - (27)20 - / 13 / 70 30--
95PF01471_MMP13_RAT56 97% 0.460 PF01471 C3_S190 - (0)20 20 / 31 / 6 18--
96PF00069_MP2K2_HUMAN37 86% 0.500 PF00069 C1_S189 - (35)20 5 / 41 / 17 13 31 0.26
97PF00069_CSK2A_SCHPO51 71% 0.519 PF00069 C1_S189 - (12)20 - / 20 / 26 29--
98PF00069_CSK22_HUMAN51 100% 0.682 PF00069 C1_S188 - (16)20 2 / 25 / 20 25 43 -0.15
99PF00071_RASH_HUMAN67 100% 0.713 PF00071 C1_S188 - (4)11 40 / 25 / 3 7--
100PF00069_CDK3_HUMAN61 77% 0.561 PF00069 C1_S187 - (7)20 1 / 21 / 35 33 11 -0.32

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