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)
100PF00018_YES_HUMAN63 90% 0.640 PF00018 C2_S174 - (4)20 19 / 33 / 11 34 44 0.31
101PF02196_ARAF_HUMAN57 76% 0.223 PF02196 C2_S177 - (7)20 19 / 33 / 5 25--
102PF00026_RENI_MACMU48 99% 0.444 PF00026 C6_S180 - (0)20 19 / 28 / 8 28--
103PF00026_RENI_MACFA48 99% 0.444 PF00026 C6_S177 - (0)20 19 / 28 / 8 28--
104PF00026_RENI_HUMAN48 100% 0.440 PF00026 C5_S177 - (0)20 19 / 28 / 8 28 29 -0.38
105PF00105_RXRB_MOUSE34 98% 0.335 PF00105 C4_S150 - (0)20 19 / 10 / 5 17--
106PF00105_RXRB_HUMAN34 100% 0.340 PF00105 C5_S150 - (0)20 19 / 10 / 5 17--
107PF00067_CP2B1_RAT18 78% 0.796 PF00067 C6_S175 - (3)11 19 / - / 15 9 1 -
108PF00069_KAPCA_RAT66 99% 0.766 PF00069 C1_S1139 - (24)20 18 / 54 / 39 36--
109PF00069_KAPCA_HUMAN66 99% 0.813 PF00069 C1_S1143 - (12)20 18 / 48 / 51 37 31 0.45
110PF02196_BRAF_HUMAN55 100% 0.198 PF02196 C2_S174 - (4)20 18 / 32 / 4 25--
111PF02196_RAF1_HUMAN54 100% 0.172 PF02196 C2_S172 - (5)20 18 / 32 / 4 22--
112PF00018_SRC_RSVSA45 100% 0.695 PF00018 C1_S156 - (4)20 18 / 22 / 6 27--
113PF00105_RXRB_RAT34 98% 0.381 PF00105 C2_S142 - (0)20 18 / 11 / 5 17--
114PF00067_CP2B6_HUMAN18 98% 0.621 PF00067 C7_S178 - (3)12 18 / 1 / 16 9 1 -
115PF00067_CP2B4_RABIT18 99% 0.832 PF00067 C7_S175 - (3)9 18 / 1 / 14 10--
116PF00069_KAPCA_BOVIN66 100% 0.761 PF00069 C1_S1144 - (9)20 17 / 54 / 48 38 1 -
117PF00069_KAPCB_HUMAN66 92% 0.801 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 12 0.39
118PF00069_KAPCB_RAT66 93% 0.794 PF00069 C1_S1147 - (11)20 17 / 48 / 53 39 3 1.00
119PF00071_CDC42_HUMAN60 100% 0.833 PF00071 C1_S175 - (70)13 17 / 39 / 2 6--
120PF00026_RENI1_MOUSE45 95% 0.421 PF00026 C7_S176 - (0)20 17 / 25 / 2 21--
121PF00026_BACE1_HUMAN47 100% 0.613 PF00026 C7_S166 - (0)20 17 / 16 / 13 25 43 -0.07
122PF00026_BACE1_MOUSE47 98% 0.613 PF00026 C6_S166 - (0)20 17 / 16 / 13 26--
123PF00089_THRB_MOUSE44 99% 0.373 PF00089 C4_S181 - (0)20 16 / 42 / 11 17--
124PF02146_SIR3_HUMAN25 100% 0.389 PF02146 C1_S164 - (21)18 16 / 16 / 7 10--
125PF00105_RXRA_MOUSE33 100% 0.450 PF00105 C6_S149 - (0)20 16 / 13 / 4 16--
126PF00105_RXRA_RAT33 100% 0.451 PF00105 C4_S149 - (0)20 16 / 13 / 4 15--
127PF00105_RARB_HUMAN25 100% 0.276 PF00105 C2_S171 - (0)19 16 / 10 / 13 12--
128PF00105_NR1H2_HUMAN32 100% 0.536 PF00105 C6_S159 - (0)20 16 / 10 / 7 12--
129PF00105_RARB_MOUSE25 100% 0.262 PF00105 C2_S175 - (0)19 16 / 9 / 12 12--
130PF00105_RARG_HUMAN24 100% 0.444 PF00105 C3_S168 - (0)17 16 / 9 / 6 12--
131PF00105_RARG_MOUSE24 100% 0.441 PF00105 C2_S168 - (0)17 16 / 9 / 6 12--
132PF00067_CP2E1_RAT17 79% 0.538 PF00067 C7_S161 - (11)8 16 / 1 / 10 11--
133PF00067_CP2E1_HUMAN17 98% 0.514 PF00067 C7_S161 - (11)7 16 / - / 12 11 3 -0.50
134PF00089_THRB_HUMAN45 100% 0.378 PF00089 C5_S184 - (0)20 15 / 40 / 12 17--
135PF02146_HST2_YEAST25 100% 0.461 PF02146 C3_S169 - (28)19 15 / 20 / 11 7--
136PF00071_RAP1A_HUMAN31 100% 0.712 PF00071 C1_S145 - (43)12 15 / 17 / 2 6--
137PF00105_RXRA_HUMAN33 100% 0.455 PF00105 C4_S149 - (0)20 15 / 13 / 4 16--
138PF00105_NR1H3_HUMAN32 100% 0.455 PF00105 C6_S162 - (0)20 15 / 11 / 7 11--
139PF00105_RARA_MOUSE25 99% 0.272 PF00105 C2_S177 - (0)19 15 / 10 / 14 12--
140PF00105_RARA_HUMAN24 100% 0.273 PF00105 C2_S172 - (0)19 15 / 9 / 14 12--
141PF00067_CP3A4_HUMAN14 100% 0.566 PF00067 C3_S177 - (8)7 15 / 8 / 4 7 15 0.33
142PF00026_PLM2_PLAFA25 100% 0.763 PF00026 C6_S140 - (0)14 15 / 5 / 5 9 34 0.30
143PF13288_DXR_MYCTU23 99% 0.543 PF13288 C1_S137 - (18)9 15 / 2 / 19 9--
144PF00107_ADH7_HUMAN17 100% 0.732 PF00107 C1_S151 - (37)15 15 / - / 10 8--
145PF00071_RASN_HUMAN52 100% 0.620 PF00071 C1_S180 - (0)20 14 / 43 / 12 11--
146PF00089_THRB_BOVIN45 100% 0.371 PF00089 C4_S187 - (0)20 14 / 40 / 13 13--
147PF00069_MK11_HUMAN41 99% 0.482 PF00069 C1_S152 - (5)20 14 / 23 / 4 34 29 0.53
148PF00026_CARP_CRYPA47 100% 0.667 PF00026 C5_S1116 - (0)20 14 / 15 / 35 27 1 -
149PF02146_SIR1_HUMAN23 99% 0.207 PF02146 C1_S154 - (0)14 14 / 15 / 7 6--
150PF00105_RXRG_MOUSE32 95% 0.361 PF00105 C3_S141 - (0)20 14 / 14 / 4 14--

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