Study : bsu17040 (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: NACID_E_1(1OH8) / Model_24(1OH8/B) = [3.2] Download--MAGYTPMIQQYLKIKAEHQDAFLFFRLGDFYEMFFEDAKKASQELEITLTSRDGGAAEKIPMCGVPYHSASAYIEQLIKKGYKVAICEQTEDPKAAKGVVKREVVQLITPGTVMDGKGIHESENNFIASVSACSNGYGLALSDLTTGENLAVLIERLEDVISEIYSVGAREIVVSGSLDADTVAQLRERCGATISIEDGETDEHVTIIEHLNNEDITKTFLRLYTYLKRTQKRSLDHLQPVQVYELEEAMKIDLYSKRNLELTETIRSKNKKGSLLWLLDETKTAMGGRLLKQWIDRPLIRVNQIEERQEMVETLMSHFFEREDLRERLKEVYDLERLAGRVAFGNVNARDLIQLKESLKQVPGIKQLVASLAHDKAKERAKRIDPCGDVLELLEEALYENPPLSVKEGNLIKDGYNQKLDEYRDASRNGKDWIARLEQQEREYTGIRSLKVGFNKVFGYYIEVTKANLHLLEEGRYERKQTLTNAERYITPELKEKEALILEAENNICELEYELFTELREKVKQYIPRLQQLAKQMSELDALQCFATISENRHYTKPEFSKDEVEVIEGRHPVVEKVMDSQEYVPNNCMMGDNRQMLLITGPNMSGKSTYMRQIALISIMAQIGCFVPAKKAVLPIFDQIFTRIGAADDLISGQSTFMVEMLEAKNAIVNATKNSLILFDEIGRGTSTYDGMALAQAIIEYVHDHIGAKTLFSTHYHELTVLEDKLPQLKNVHVRAEEYNGTVVFLHQIKEGAADKSYGIHVAQLAELPGDLIARAQDILKELEHSGNKPEVPVQKPQVKEEPAQLSFFDEAEKPAETPKLSKKEKQVIDAFKSLNILDMTPLEAMNEMYKLQKKLH
Complex: NACID_E_1(1WBD) / Model_28(1WBD/B) = [3.3] Download--MAGYTPMIQQYLKIKAEHQDAFLFFRLGDFYEMFFEDAKKASQELEITLTSRDGGAAEKIPMCGVPYHSASAYIEQLIKKGYKVAICEQTEDPKAAKGVVKREVVQLITPGTVMDGKGIHESENNFIASVSACSNGYGLALSDLTTGENLAVLIERLEDVISEIYSVGAREIVVSGSLDADTVAQLRERCGATISIEDGETDEHVTIIEHLNNEDITKTFLRLYTYLKRTQKRSLDHLQPVQVYELEEAMKIDLYSKRNLELTETIRSKNKKGSLLWLLDETKTAMGGRLLKQWIDRPLIRVNQIEERQEMVETLMSHFFEREDLRERLKEVYDLERLAGRVAFGNVNARDLIQLKESLKQVPGIKQLVASLAHDKAKERAKRIDPCGDVLELLEEALYENPPLSVKEGNLIKDGYNQKLDEYRDASRNGKDWIARLEQQEREYTGIRSLKVGFNKVFGYYIEVTKANLHLLEEGRYERKQTLTNAERYITPELKEKEALILEAENNICELEYELFTELREKVKQYIPRLQQLAKQMSELDALQCFATISENRHYTKPEFSKDEVEVIEGRHPVVEKVMDSQEYVPNNCMMGDNRQMLLITGPNMSGKSTYMRQIALISIMAQIGCFVPAKKAVLPIFDQIFTRIGAADDLISGQSTFMVEMLEAKNAIVNATKNSLILFDEIGRGTSTYDGMALAQAIIEYVHDHIGAKTLFSTHYHELTVLEDKLPQLKNVHVRAEEYNGTVVFLHQIKEGAADKSYGIHVAQLAELPGDLIARAQDILKELEHSGNKPEVPVQKPQVKEEPAQLSFFDEAEKPAETPKLSKKEKQVIDAFKSLNILDMTPLEAMNEMYKLQKKLH
Complex: NACID_E_1(1OH6) / Model_26(1OH6/B) = [3.8] Download--MAGYTPMIQQYLKIKAEHQDAFLFFRLGDFYEMFFEDAKKASQELEITLTSRDGGAAEKIPMCGVPYHSASAYIEQLIKKGYKVAICEQTEDPKAAKGVVKREVVQLITPGTVMDGKGIHESENNFIASVSACSNGYGLALSDLTTGENLAVLIERLEDVISEIYSVGAREIVVSGSLDADTVAQLRERCGATISIEDGETDEHVTIIEHLNNEDITKTFLRLYTYLKRTQKRSLDHLQPVQVYELEEAMKIDLYSKRNLELTETIRSKNKKGSLLWLLDETKTAMGGRLLKQWIDRPLIRVNQIEERQEMVETLMSHFFEREDLRERLKEVYDLERLAGRVAFGNVNARDLIQLKESLKQVPGIKQLVASLAHDKAKERAKRIDPCGDVLELLEEALYENPPLSVKEGNLIKDGYNQKLDEYRDASRNGKDWIARLEQQEREYTGIRSLKVGFNKVFGYYIEVTKANLHLLEEGRYERKQTLTNAERYITPELKEKEALILEAENNICELEYELFTELREKVKQYIPRLQQLAKQMSELDALQCFATISENRHYTKPEFSKDEVEVIEGRHPVVEKVMDSQEYVPNNCMMGDNRQMLLITGPNMSGKSTYMRQIALISIMAQIGCFVPAKKAVLPIFDQIFTRIGAADDLISGQSTFMVEMLEAKNAIVNATKNSLILFDEIGRGTSTYDGMALAQAIIEYVHDHIGAKTLFSTHYHELTVLEDKLPQLKNVHVRAEEYNGTVVFLHQIKEGAADKSYGIHVAQLAELPGDLIARAQDILKELEHSGNKPEVPVQKPQVKEEPAQLSFFDEAEKPAETPKLSKKEKQVIDAFKSLNILDMTPLEAMNEMYKLQKKLH
Complex: NACID_F_4(3K0S) / Model_29(3K0S/B) = [3.9] Download--MAGYTPMIQQYLKIKAEHQDAFLFFRLGDFYEMFFEDAKKASQELEITLTSRDGGAAEKIPMCGVPYHSASAYIEQLIKKGYKVAICEQTEDPKAAKGVVKREVVQLITPGTVMDGKGIHESENNFIASVSACSNGYGLALSDLTTGENLAVLIERLEDVISEIYSVGAREIVVSGSLDADTVAQLRERCGATISIEDGETDEHVTIIEHLNNEDITKTFLRLYTYLKRTQKRSLDHLQPVQVYELEEAMKIDLYSKRNLELTETIRSKNKKGSLLWLLDETKTAMGGRLLKQWIDRPLIRVNQIEERQEMVETLMSHFFEREDLRERLKEVYDLERLAGRVAFGNVNARDLIQLKESLKQVPGIKQLVASLAHDKAKERAKRIDPCGDVLELLEEALYENPPLSVKEGNLIKDGYNQKLDEYRDASRNGKDWIARLEQQEREYTGIRSLKVGFNKVFGYYIEVTKANLHLLEEGRYERKQTLTNAERYITPELKEKEALILEAENNICELEYELFTELREKVKQYIPRLQQLAKQMSELDALQCFATISENRHYTKPEFSKDEVEVIEGRHPVVEKVMDSQEYVPNNCMMGDNRQMLLITGPNMSGKSTYMRQIALISIMAQIGCFVPAKKAVLPIFDQIFTRIGAADDLISGQSTFMVEMLEAKNAIVNATKNSLILFDEIGRGTSTYDGMALAQAIIEYVHDHIGAKTLFSTHYHELTVLEDKLPQLKNVHVRAEEYNGTVVFLHQIKEGAADKSYGIHVAQLAELPGDLIARAQDILKELEHSGNKPEVPVQKPQVKEEPAQLSFFDEAEKPAETPKLSKKEKQVIDAFKSLNILDMTPLEAMNEMYKLQKKLH
Complex: NACID_C_1(1NNE) / Model_32(1NNE/B) = [4.0] Download--MAGYTPMIQQYLKIKAEHQDAFLFFRLGDFYEMFFEDAKKASQELEITLTSRDGGAAEKIPMCGVPYHSASAYIEQLIKKGYKVAICEQTEDPKAAKGVVKREVVQLITPGTVMDGKGIHESENNFIASVSACSNGYGLALSDLTTGENLAVLIERLEDVISEIYSVGAREIVVSGSLDADTVAQLRERCGATISIEDGETDEHVTIIEHLNNEDITKTFLRLYTYLKRTQKRSLDHLQPVQVYELEEAMKIDLYSKRNLELTETIRSKNKKGSLLWLLDETKTAMGGRLLKQWIDRPLIRVNQIEERQEMVETLMSHFFEREDLRERLKEVYDLERLAGRVAFGNVNARDLIQLKESLKQVPGIKQLVASLAHDKAKERAKRIDPCGDVLELLEEALYENPPLSVKEGNLIKDGYNQKLDEYRDASRNGKDWIARLEQQEREYTGIRSLKVGFNKVFGYYIEVTKANLHLLEEGRYERKQTLTNAERYITPELKEKEALILEAENNICELEYELFTELREKVKQYIPRLQQLAKQMSELDALQCFATISENRHYTKPEFSKDEVEVIEGRHPVVEKVMDSQEYVPNNCMMGDNRQMLLITGPNMSGKSTYMRQIALISIMAQIGCFVPAKKAVLPIFDQIFTRIGAADDLISGQSTFMVEMLEAKNAIVNATKNSLILFDEIGRGTSTYDGMALAQAIIEYVHDHIGAKTLFSTHYHELTVLEDKLPQLKNVHVRAEEYNGTVVFLHQIKEGAADKSYGIHVAQLAELPGDLIARAQDILKELEHSGNKPEVPVQKPQVKEEPAQLSFFDEAEKPAETPKLSKKEKQVIDAFKSLNILDMTPLEAMNEMYKLQKKLH
Consensus
[pKd Mean = 3.64]
-0
(s=0)
0
(s=0)
MAGYTPMIQQYLKIKAEHQDAFLFFRLGDFYEMFFEDAKKASQELEITLTSRDGGAAEKIPMCGVPYHSASAYIEQLIKKGYKVAICEQTEDPKAAKGVVKREVVQLITPGTVMDGKGIHESENNFIASVSACSNGYGLALSDLTTGENLAVLIERLEDVISEIYSVGAREIVVSGSLDADTVAQLRERCGATISIEDGETDEHVTIIEHLNNEDITKTFLRLYTYLKRTQKRSLDHLQPVQVYELEEAMKIDLYSKRNLELTETIRSKNKKGSLLWLLDETKTAMGGRLLKQWIDRPLIRVNQIEERQEMVETLMSHFFEREDLRERLKEVYDLERLAGRVAFGNVNARDLIQLKESLKQVPGIKQLVASLAHDKAKERAKRIDPCGDVLELLEEALYENPPLSVKEGNLIKDGYNQKLDEYRDASRNGKDWIARLEQQEREYTGIRSLKVGFNKVFGYYIEVTKANLHLLEEGRYERKQTLTNAERYITPELKEKEALILEAENNICELEYELFTELREKVKQYIPRLQQLAKQMSELDALQCFATISENRHYTKPEFSKDEVEVIEGRHPVVEKVMDSQEYVPNNCMMGDNRQMLLITGPNMSGKSTYMRQIALISIMAQIGCFVPAKKAVLPIFDQIFTRIGAADDLISGQSTFMVEMLEAKNAIVNATKNSLILFDEIGRGTSTYDGMALAQAIIEYVHDHIGAKTLFSTHYHELTVLEDKLPQLKNVHVRAEEYNGTVVFLHQIKEGAADKSYGIHVAQLAELPGDLIARAQDILKELEHSGNKPEVPVQKPQVKEEPAQLSFFDEAEKPAETPKLSKKEKQVIDAFKSLNILDMTPLEAMNEMYKLQKKLH