Study : bsu14450 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C2_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 C2_S1
Complex: TRP_B_9(4ICS) / Model_8(4ICS/B) = [3.3] Download4646.7529.09MDSFSQKLNTYAQLAVEVGVNVQKGQYVVVNASTDVRDFVRLIVKHAYEKGAKNVTVNWQDDEVAKLKYELAPFEAFEEYPEWEAKGREELAKNGAAFISVVSSNPDLLKGIDSKRIAAFQKAAGKALHTYRQYIQSDKVSWTVVGAASAGWAHKVFPGKSEEEAIHLLWEEIFKATRVNEDNPVQAWINHDQNLHEKVDHLNERHYAALHYQAEGTDLTIKLPRKHVWAGAGSVNESGHEFMANMPTEEVFTLPQKDGVDGVVSSTKPLSYGGNIIENFTLTFENGRIVDIKAEKGEDILKELVETDEGSHYLGEVALVPYDSPISQSNILFYNTLFDENASNHLAIGSAYAFNIEGGKQMSREELVKEGLNESITHVDFMIGSKDMNIDGITADGKREPIFRNGNWAF
Complex: TRP_A_5(4ICS) / Model_25(4ICS/A) = [4.6] Download4672.6727.92MDSFSQKLNTYAQLAVEVGVNVQKGQYVVVNASTDVRDFVRLIVKHAYEKGAKNVTVNWQDDEVAKLKYELAPFEAFEEYPEWEAKGREELAKNGAAFISVVSSNPDLLKGIDSKRIAAFQKAAGKALHTYRQYIQSDKVSWTVVGAASAGWAHKVFPGKSEEEAIHLLWEEIFKATRVNEDNPVQAWINHDQNLHEKVDHLNERHYAALHYQAEGTDLTIKLPRKHVWAGAGSVNESGHEFMANMPTEEVFTLPQKDGVDGVVSSTKPLSYGGNIIENFTLTFENGRIVDIKAEKGEDILKELVETDEGSHYLGEVALVPYDSPISQSNILFYNTLFDENASNHLAIGSAYAFNIEGGKQMSREELVKEGLNESITHVDFMIGSKDMNIDGITADGKREPIFRNGNWAF
Complex: TRP_A_5(4ICS) / Model_3(4ICS/A) = [4.6] Download5113.3129.18MDSFSQKLNTYAQLAVEVGVNVQKGQYVVVNASTDVRDFVRLIVKHAYEKGAKNVTVNWQDDEVAKLKYELAPFEAFEEYPEWEAKGREELAKNGAAFISVVSSNPDLLKGIDSKRIAAFQKAAGKALHTYRQYIQSDKVSWTVVGAASAGWAHKVFPGKSEEEAIHLLWEEIFKATRVNEDNPVQAWINHDQNLHEKVDHLNERHYAALHYQAEGTDLTIKLPRKHVWAGAGSVNESGHEFMANMPTEEVFTLPQKDGVDGVVSSTKPLSYGGNIIENFTLTFENGRIVDIKAEKGEDILKELVETDEGSHYLGEVALVPYDSPISQSNILFYNTLFDENASNHLAIGSAYAFNIEGGKQMSREELVKEGLNESITHVDFMIGSKDMNIDGITADGKREPIFRNGNWAF
Consensus
[pKd Mean = 4.17]		-4810
(s=214)		28
(s=0)		MDSFSQKLNTYAQLAVEVGVNVQKGQYVVVNASTDVRDFVRLIVKHAYEKGAKNVTVNWQDDEVAKLKYELAPFEAFEEYPEWEAKGREELAKNGAAFISVVSSNPDLLKGIDSKRIAAFQKAAGKALHTYRQYIQSDKVSWTVVGAASAGWAHKVFPGKSEEEAIHLLWEEIFKATRVNEDNPVQAWINHDQNLHEKVDHLNERHYAALHYQAEGTDLTIKLPRKHVWAGAGSVNESGHEFMANMPTEEVFTLPQKDGVDGVVSSTKPLSYGGNIIENFTLTFENGRIVDIKAEKGEDILKELVETDEGSHYLGEVALVPYDSPISQSNILFYNTLFDENASNHLAIGSAYAFNIEGGKQMSREELVKEGLNESITHVDFMIGSKDMNIDGITADGKREPIFRNGNWAF