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)
100PF00069_MK10_HUMAN37 100% 0.384 PF00069 C2_S150 - (7)20 9 / 16 / 10 26 137 0.35
101PF00557_MAP1_ECOL645 100% 0.803 PF00557 C1_S150 - (0)20 - / 2 / 41 26--
102PF00017_ABL_MLVAB69 100% 0.437 PF00018 C2_S183 - (10)20 48 / 22 / 7 26--
103PF00105_ESR1_HUMAN55 100% 0.269 PF00105 C6_S178 - (0)20 8 / 39 / 8 26--
104PF00069_CHK2_HUMAN31 100% 0.547 PF00069 C1_S141 - (9)20 1 / 14 / 15 26 19 0.10
105PF00595_NOS1_HUMAN66 97% 0.138 PF00595 C4_S1208 - (8)20 66 / - / 59 26--
106PF00018_ABL1_MOUSE69 100% 0.320 PF00018 C3_S184 - (11)20 48 / 22 / 7 26--
107PF00018_TXK_HUMAN34 66% 0.351 PF00018 C1_S140 - (4)20 6 / 22 / 7 26 28 0.19
108PF00069_MK10_RAT37 99% 0.382 PF00069 C2_S150 - (7)20 10 / 16 / 10 26--
109PF00248_AK1C1_HUMAN52 100% 0.855 PF00248 C8_S1121 - (85)20 49 / 8 / 31 26--
110PF00018_ABL1_HUMAN69 100% 0.318 PF00018 C3_S184 - (11)20 48 / 22 / 7 26 258 0.52
111PF00026_BACE1_MOUSE47 98% 0.613 PF00026 C6_S166 - (0)20 17 / 16 / 13 26--
112PF00069_PDPK1_HUMAN31 100% 0.269 PF00069 C2_S162 - (10)20 4 / 20 / 6 25 37 0.68
113PF07714_VGFR2_RAT33 95% 0.134 PF07686 C2_S135 - (0)20 22 / 10 / 1 25--
114PF00026_BACE1_HUMAN47 100% 0.613 PF00026 C7_S166 - (0)20 17 / 16 / 13 25 43 -0.07
115PF00248_ALDR_PIG68 100% 0.819 PF00248 C5_S1138 - (74)20 73 / 26 / 11 25--
116PF01180_PYRD_RAT29 100% 0.487 PF01180 C3_S1114 - (68)19 30 / 23 / 33 25--
117PF07686_VGFR2_MOUSE33 96% 0.129 PF07686 C2_S135 - (0)20 22 / 10 / 1 25--
118PF02196_ARAF_HUMAN57 76% 0.223 PF02196 C2_S177 - (7)20 19 / 33 / 5 25--
119PF02868_THER_BACTH57 100% 0.473 PF02868 C1_S1140 - (0)20 - / 13 / 50 25--
120PF00397_PIN1_HUMAN36 100% 0.566 PF00397 C4_S143 - (0)20 - / 14 / 17 25--
121PF00069_CSK22_HUMAN51 100% 0.682 PF00069 C1_S188 - (16)20 2 / 25 / 20 25 43 -0.15
122PF00433_AKT2_HUMAN39 100% 0.399 PF00433 C1_S177 - (10)20 2 / 49 / 11 25--
123PF07686_VGFR2_HUMAN33 100% 0.131 PF07686 C2_S135 - (0)20 22 / 10 / 1 25--
124PF00105_ESR1_MOUSE55 97% 0.276 PF00105 C5_S178 - (0)20 8 / 37 / 10 25--
125PF00069_AURKB_MOUSE36 91% 0.399 PF00069 C1_S159 - (11)20 4 / 24 / 9 25--
126PF02196_BRAF_HUMAN55 100% 0.198 PF02196 C2_S174 - (4)20 18 / 32 / 4 25--
127PF00018_ABL2_HUMAN69 100% 0.370 PF00018 C3_S181 - (9)20 40 / 28 / 7 24 40 0.28
128PF00186_DYR_STAAM50 100% 0.624 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
129PF01030_ERBB4_HUMAN56 100% 0.269 PF01030 C3_S161 - (13)20 13 / 23 / 19 24--
130PF07714_VGFR2_DANRE31 74% 0.133 PF07686 C2_S133 - (0)20 22 / 9 / - 24--
131PF00233_PDE4B_HUMAN54 100% 0.460 PF00233 C9_S179 - (9)20 6 / 22 / 20 24--
132PF00233_PDE4B_RAT54 99% 0.352 PF00233 C7_S179 - (9)20 6 / 22 / 20 24--
133PF01180_PYRD_MOUSE29 94% 0.518 PF01180 C2_S1113 - (67)20 30 / 25 / 30 24--
134PF00183_HS90A_MOUSE27 100% 0.407 PF00183 C1_S128 - (0)20 1 / 17 / 10 24--
135PF00105_ESR1_RAT55 96% 0.303 PF00105 C5_S178 - (0)20 8 / 37 / 10 24--
136PF01712_DCK_HUMAN62 100% 0.720 PF01712 C2_S1151 - (116)20 8 / 51 / 59 24--
137PF00186_DYR_STAAW50 98% 0.589 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
138PF02244_CBPB1_HUMAN59 100% 0.856 PF02244 C2_S165 - (0)20 23 / 17 / 16 24--
139PF00186_DYR_STAAU50 100% 0.624 PF00186 C5_S1126 - (64)20 47 / 24 / 26 24--
140PF00183_HS90A_HUMAN27 100% 0.406 PF00183 C1_S129 - (0)20 1 / 16 / 10 24--
141PF02898_NOS3_RAT60 96% 0.242 PF02898 C1_S1213 - (11)20 60 / - / 63 24--
142PF00089_FA11_HUMAN31 100% 0.391 PF00089 C4_S140 - (0)20 3 / 5 / 21 23--
143PF01180_PYRD_HUMAN29 100% 0.506 PF01180 C4_S1113 - (67)6 30 / 24 / 33 23--
144PF00144_AMPC_CITFR55 97% 0.704 PF00144 C2_S178 - (1)20 - / - / 43 23--
145PF02244_CBPB1_PIG59 100% 0.786 PF02244 C2_S162 - (0)20 23 / 17 / 16 23--
146PF01712_DCK_MOUSE62 94% 0.711 PF01712 C1_S1151 - (116)20 7 / 52 / 57 23--
147PF00018_BLK_HUMAN30 74% 0.424 PF00018 C2_S139 - (4)20 9 / 18 / 4 23 49 0.04
148PF00439_BRD3_HUMAN56 100% 0.119 PF00439 C7_S183 - (0)20 - / 19 / 26 23--
149PF00112_CATS_HUMAN54 100% 0.591 PF00112 C5_S177 - (0)20 5 / 14 / 34 22--
150PF00061_FABP4_RAT28 93% 0.593 PF00061 C2_S137 - (0)20 - / 10 / 17 22 2 -

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