Study : PA4217 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: FAD_A_2(3C96) / Model_101(3C96/A) = [9.9] Download769.9825.10MSEPIDILIAGAGIGGLSCALALHQAGIGKVTLLESSSEIRPLGVGINIQPAAVEALAELGLGPALAATAIPTHELRYIDQSGATVWSEPRGVEAGNAYPQYSIHRGELQMILLAAVRERLGQQAVRTGLGVERIEERDGRVLIGARDGHGKPQALGADVLVGADGIHSAVRAHLHPDQRPLSHGGITMWRGVTEFDRFLDGKTMIVANDEHWSRLVAYPISARHAAEGKSLVNWVCMVPSAAVGQLDNEADWNRDGRLEDVLPFFADWDLGWFDIRDLLTRNQLILQYPMVDRDPLPHWGRGRITLLGDAAHLMYPMGANGASQAILDGIELAAALARNADVAAALREYEEARRPTANKIILANREREKEEWAAASRPKTEKSAALEAITGSYRNQVERPR
Complex: FAD_A_2(2RGJ) / Model_2(2RGJ/A) = [12.6] Download723.9117.08MSEPIDILIAGAGIGGLSCALALHQAGIGKVTLLESSSEIRPLGVGINIQPAAVEALAELGLGPALAATAIPTHELRYIDQSGATVWSEPRGVEAGNAYPQYSIHRGELQMILLAAVRERLGQQAVRTGLGVERIEERDGRVLIGARDGHGKPQALGADVLVGADGIHSAVRAHLHPDQRPLSHGGITMWRGVTEFDRFLDGKTMIVANDEHWSRLVAYPISARHAAEGKSLVNWVCMVPSAAVGQLDNEADWNRDGRLEDVLPFFADWDLGWFDIRDLLTRNQLILQYPMVDRDPLPHWGRGRITLLGDAAHLMYPMGANGASQAILDGIELAAALARNADVAAALREYEEARRPTANKIILANREREKEEWAAASRPKTEKSAALEAITGSYRNQVERPR
Complex: FAD_A_2(3C96) / Model_1(3C96/A) = [12.6] Download611.7718.97MSEPIDILIAGAGIGGLSCALALHQAGIGKVTLLESSSEIRPLGVGINIQPAAVEALAELGLGPALAATAIPTHELRYIDQSGATVWSEPRGVEAGNAYPQYSIHRGELQMILLAAVRERLGQQAVRTGLGVERIEERDGRVLIGARDGHGKPQALGADVLVGADGIHSAVRAHLHPDQRPLSHGGITMWRGVTEFDRFLDGKTMIVANDEHWSRLVAYPISARHAAEGKSLVNWVCMVPSAAVGQLDNEADWNRDGRLEDVLPFFADWDLGWFDIRDLLTRNQLILQYPMVDRDPLPHWGRGRITLLGDAAHLMYPMGANGASQAILDGIELAAALARNADVAAALREYEEARRPTANKIILANREREKEEWAAASRPKTEKSAALEAITGSYRNQVERPR
Consensus
[pKd Mean = 11.70]
-701
(s=66)
20
(s=3)
MSEPIDILIAGAGIGGLSCALALHQAGIGKVTLLESSSEIRPLGVGINIQPAAVEALAELGLGPALAATAIPTHELRYIDQSGATVWSEPRGVEAGNAYPQYSIHRGELQMILLAAVRERLGQQAVRTGLGVERIEERDGRVLIGARDGHGKPQALGADVLVGADGIHSAVRAHLHPDQRPLSHGGITMWRGVTEFDRFLDGKTMIVANDEHWSRLVAYPISARHAAEGKSLVNWVCMVPSAAVGQLDNEADWNRDGRLEDVLPFFADWDLGWFDIRDLLTRNQLILQYPMVDRDPLPHWGRGRITLLGDAAHLMYPMGANGASQAILDGIELAAALARNADVAAALREYEEARRPTANKIILANREREKEEWAAASRPKTEKSAALEAITGSYRNQVERPR