Study : bsu30860 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: UPG_A_2(3VTF) / Model_104(3VTF/A) = [5.5] Download1012.7515.81MKICVVGAGYVGLTLSAALASIGHDMICTDKDVKKIGQLKKGVIPFYEPGLSDAILRCGNLSFSSEVKSSMEECPVIFIAVGTPPRSDGSADTKALQSVIGDLSEAIRSYKTIITKSTVPPGTNENIAKQLIASGVSKNLFNIVSNPEFLREGNALYDMLHPDKTVIGVQEEDHVSAAIVKSIYKHIDTPFIVTSLAGAELIKYANNFFLAAKISFINEMARICEAYQSDISDISRAIGLDPRIGKHFLQAGIGYGGSCFPKDLQALQFAAQEKNTETFLLRAVQHINDTQLGLYIKKIQSFFETLQGKKAAVLGISFKPNTDDIRNSQAVRLMERLAELGCDVHAYDPEAVLPEHLRQHVTQHSQAFDAIEESDFLFLATEWSEFLAFDWKKAADIMKGRLVIDGRNVLKKELIEACGLICTGVGRP
Complex: UPG_A_2(3VTF) / Model_6(3VTF/A) = [5.5] Download966.2615.81MKICVVGAGYVGLTLSAALASIGHDMICTDKDVKKIGQLKKGVIPFYEPGLSDAILRCGNLSFSSEVKSSMEECPVIFIAVGTPPRSDGSADTKALQSVIGDLSEAIRSYKTIITKSTVPPGTNENIAKQLIASGVSKNLFNIVSNPEFLREGNALYDMLHPDKTVIGVQEEDHVSAAIVKSIYKHIDTPFIVTSLAGAELIKYANNFFLAAKISFINEMARICEAYQSDISDISRAIGLDPRIGKHFLQAGIGYGGSCFPKDLQALQFAAQEKNTETFLLRAVQHINDTQLGLYIKKIQSFFETLQGKKAAVLGISFKPNTDDIRNSQAVRLMERLAELGCDVHAYDPEAVLPEHLRQHVTQHSQAFDAIEESDFLFLATEWSEFLAFDWKKAADIMKGRLVIDGRNVLKKELIEACGLICTGVGRP
Complex: NAD_A_3(4A7P) / Model_2(4A7P/A) = [8.0] Download1397.6920.30MKICVVGAGYVGLTLSAALASIGHDMICTDKDVKKIGQLKKGVIPFYEPGLSDAILRCGNLSFSSEVKSSMEECPVIFIAVGTPPRSDGSADTKALQSVIGDLSEAIRSYKTIITKSTVPPGTNENIAKQLIASGVSKNLFNIVSNPEFLREGNALYDMLHPDKTVIGVQEEDHVSAAIVKSIYKHIDTPFIVTSLAGAELIKYANNFFLAAKISFINEMARICEAYQSDISDISRAIGLDPRIGKHFLQAGIGYGGSCFPKDLQALQFAAQEKNTETFLLRAVQHINDTQLGLYIKKIQSFFETLQGKKAAVLGISFKPNTDDIRNSQAVRLMERLAELGCDVHAYDPEAVLPEHLRQHVTQHSQAFDAIEESDFLFLATEWSEFLAFDWKKAADIMKGRLVIDGRNVLKKELIEACGLICTGVGRP
Complex: NAD_A_3(4A7P) / Model_100(4A7P/A) = [8.0] Download1538.2719.03MKICVVGAGYVGLTLSAALASIGHDMICTDKDVKKIGQLKKGVIPFYEPGLSDAILRCGNLSFSSEVKSSMEECPVIFIAVGTPPRSDGSADTKALQSVIGDLSEAIRSYKTIITKSTVPPGTNENIAKQLIASGVSKNLFNIVSNPEFLREGNALYDMLHPDKTVIGVQEEDHVSAAIVKSIYKHIDTPFIVTSLAGAELIKYANNFFLAAKISFINEMARICEAYQSDISDISRAIGLDPRIGKHFLQAGIGYGGSCFPKDLQALQFAAQEKNTETFLLRAVQHINDTQLGLYIKKIQSFFETLQGKKAAVLGISFKPNTDDIRNSQAVRLMERLAELGCDVHAYDPEAVLPEHLRQHVTQHSQAFDAIEESDFLFLATEWSEFLAFDWKKAADIMKGRLVIDGRNVLKKELIEACGLICTGVGRP
Consensus
[pKd Mean = 6.75]		-1228
(s=244)		17
(s=2)		MKICVVGAGYVGLTLSAALASIGHDMICTDKDVKKIGQLKKGVIPFYEPGLSDAILRCGNLSFSSEVKSSMEECPVIFIAVGTPPRSDGSADTKALQSVIGDLSEAIRSYKTIITKSTVPPGTNENIAKQLIASGVSKNLFNIVSNPEFLREGNALYDMLHPDKTVIGVQEEDHVSAAIVKSIYKHIDTPFIVTSLAGAELIKYANNFFLAAKISFINEMARICEAYQSDISDISRAIGLDPRIGKHFLQAGIGYGGSCFPKDLQALQFAAQEKNTETFLLRAVQHINDTQLGLYIKKIQSFFETLQGKKAAVLGISFKPNTDDIRNSQAVRLMERLAELGCDVHAYDPEAVLPEHLRQHVTQHSQAFDAIEESDFLFLATEWSEFLAFDWKKAADIMKGRLVIDGRNVLKKELIEACGLICTGVGRP