Study : jhp_1153 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: B62_A_3(3H2N) / Model_49(3H2N/A) = [3.1] Download629.2716.80MIVKRLNPDALKSALQKIGPEKIAQTHMRQKGVSFVFEIQHLPLSAALILKQEAISVGGDFATPRDCILAKEPFYDGVLIASAKQLERLIVKCHSQPFGLKHLAQELKSHLKAKKPNAPQIMAILNLTPDSFYEKSRFDSKKALEEIYQWLEKGITLIDIGAASSRPQSEIIDPKVEQDRLKEILLEIKSQKLYQRAQFSIDTYHATTAQMALEHYFSILNDVSGFNSIEMLEVARDYQPTCILMHAQKTPKDMQENVFYHNLFDEMDRFFKEKLEVLEKYTLQDIILDIGFGFAKLKEHNLALIKHLSHFLKFKKPLLVGASRKNTIGLITGREVQDRLAGTLSLHLMALQNGASILRAHDIDEHIDLIKVFKSLEETD
Complex: B52_A_3(3H21) / Model_12(3H21/A) = [3.2] Download1153.759.90MIVKRLNPDALKSALQKIGPEKIAQTHMRQKGVSFVFEIQHLPLSAALILKQEAISVGGDFATPRDCILAKEPFYDGVLIASAKQLERLIVKCHSQPFGLKHLAQELKSHLKAKKPNAPQIMAILNLTPDSFYEKSRFDSKKALEEIYQWLEKGITLIDIGAASSRPQSEIIDPKVEQDRLKEILLEIKSQKLYQRAQFSIDTYHATTAQMALEHYFSILNDVSGFNSIEMLEVARDYQPTCILMHAQKTPKDMQENVFYHNLFDEMDRFFKEKLEVLEKYTLQDIILDIGFGFAKLKEHNLALIKHLSHFLKFKKPLLVGASRKNTIGLITGREVQDRLAGTLSLHLMALQNGASILRAHDIDEHIDLIKVFKSLEETD
Complex: 680_O_15(1TX2) / Model_55(1TX2/B) = [3.3] Download302.7219.88MIVKRLNPDALKSALQKIGPEKIAQTHMRQKGVSFVFEIQHLPLSAALILKQEAISVGGDFATPRDCILAKEPFYDGVLIASAKQLERLIVKCHSQPFGLKHLAQELKSHLKAKKPNAPQIMAILNLTPDSFYEKSRFDSKKALEEIYQWLEKGITLIDIGAASSRPQSEIIDPKVEQDRLKEILLEIKSQKLYQRAQFSIDTYHATTAQMALEHYFSILNDVSGFNSIEMLEVARDYQPTCILMHAQKTPKDMQENVFYHNLFDEMDRFFKEKLEVLEKYTLQDIILDIGFGFAKLKEHNLALIKHLSHFLKFKKPLLVGASRKNTIGLITGREVQDRLAGTLSLHLMALQNGASILRAHDIDEHIDLIKVFKSLEETD
Complex: XHP_B_12(3TYD) / Model_40(3TYD/B) = [3.4] Download710.429.40MIVKRLNPDALKSALQKIGPEKIAQTHMRQKGVSFVFEIQHLPLSAALILKQEAISVGGDFATPRDCILAKEPFYDGVLIASAKQLERLIVKCHSQPFGLKHLAQELKSHLKAKKPNAPQIMAILNLTPDSFYEKSRFDSKKALEEIYQWLEKGITLIDIGAASSRPQSEIIDPKVEQDRLKEILLEIKSQKLYQRAQFSIDTYHATTAQMALEHYFSILNDVSGFNSIEMLEVARDYQPTCILMHAQKTPKDMQENVFYHNLFDEMDRFFKEKLEVLEKYTLQDIILDIGFGFAKLKEHNLALIKHLSHFLKFKKPLLVGASRKNTIGLITGREVQDRLAGTLSLHLMALQNGASILRAHDIDEHIDLIKVFKSLEETD
Complex: B62_B_8(3H2N) / Model_48(3H2N/B) = [3.4] Download642.6415.40MIVKRLNPDALKSALQKIGPEKIAQTHMRQKGVSFVFEIQHLPLSAALILKQEAISVGGDFATPRDCILAKEPFYDGVLIASAKQLERLIVKCHSQPFGLKHLAQELKSHLKAKKPNAPQIMAILNLTPDSFYEKSRFDSKKALEEIYQWLEKGITLIDIGAASSRPQSEIIDPKVEQDRLKEILLEIKSQKLYQRAQFSIDTYHATTAQMALEHYFSILNDVSGFNSIEMLEVARDYQPTCILMHAQKTPKDMQENVFYHNLFDEMDRFFKEKLEVLEKYTLQDIILDIGFGFAKLKEHNLALIKHLSHFLKFKKPLLVGASRKNTIGLITGREVQDRLAGTLSLHLMALQNGASILRAHDIDEHIDLIKVFKSLEETD
Consensus
[pKd Mean = 3.28]
-687
(s=272)
14
(s=4)
MIVKRLNPDALKSALQKIGPEKIAQTHMRQKGVSFVFEIQHLPLSAALILKQEAISVGGDFATPRDCILAKEPFYDGVLIASAKQLERLIVKCHSQPFGLKHLAQELKSHLKAKKPNAPQIMAILNLTPDSFYEKSRFDSKKALEEIYQWLEKGITLIDIGAASSRPQSEIIDPKVEQDRLKEILLEIKSQKLYQRAQFSIDTYHATTAQMALEHYFSILNDVSGFNSIEMLEVARDYQPTCILMHAQKTPKDMQENVFYHNLFDEMDRFFKEKLEVLEKYTLQDIILDIGFGFAKLKEHNLALIKHLSHFLKFKKPLLVGASRKNTIGLITGREVQDRLAGTLSLHLMALQNGASILRAHDIDEHIDLIKVFKSLEETD