Study : bsu27880 (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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: PLP_B_8(4EB7) / Model_22(4EB7/B) = [3.1] Download802.0415.70MIYLDYAATTPICEEALTVYQKLSMDMYGNASSLHDAGGKAKHILEYCREKIANIIGGEASGIYFTSGGTESNFLAIQSLLNGLPKTKRHFITTAMEHQSIHNCAAFLEQQGYDVTVIEPNEYGLITEEILLTHIRPETGLVSIQHANSETGIIQPIQHLSSYLHNKGILLHCDAVQTFGKIPINTKNLGVDALSMSSHKIHGPKGVGAVYIRPDVPWKPVYPLTTHEYGFRAGTVNVPGIGAFTAAAELIVSEMEKQISRNEALRTYFLDQIRIRSLPVTLAADTSKAECLPHIIGCFFHSFEGQYVMLECNRSNICISTGSACSAGYHGPSETMKALRKTEQEALQFIRISFGRHTTAEQLEQLLHTFTVLWEQKKGEFDIDRRIKANGRQQA
Complex: PLP_B_8(3A9Y) / Model_29(3A9Y/B) = [3.2] Download609.0014.92MIYLDYAATTPICEEALTVYQKLSMDMYGNASSLHDAGGKAKHILEYCREKIANIIGGEASGIYFTSGGTESNFLAIQSLLNGLPKTKRHFITTAMEHQSIHNCAAFLEQQGYDVTVIEPNEYGLITEEILLTHIRPETGLVSIQHANSETGIIQPIQHLSSYLHNKGILLHCDAVQTFGKIPINTKNLGVDALSMSSHKIHGPKGVGAVYIRPDVPWKPVYPLTTHEYGFRAGTVNVPGIGAFTAAAELIVSEMEKQISRNEALRTYFLDQIRIRSLPVTLAADTSKAECLPHIIGCFFHSFEGQYVMLECNRSNICISTGSACSAGYHGPSETMKALRKTEQEALQFIRISFGRHTTAEQLEQLLHTFTVLWEQKKGEFDIDRRIKANGRQQA
Complex: PLP_A_4(4EB7) / Model_5(4EB7/A) = [3.2] Download856.7213.35MIYLDYAATTPICEEALTVYQKLSMDMYGNASSLHDAGGKAKHILEYCREKIANIIGGEASGIYFTSGGTESNFLAIQSLLNGLPKTKRHFITTAMEHQSIHNCAAFLEQQGYDVTVIEPNEYGLITEEILLTHIRPETGLVSIQHANSETGIIQPIQHLSSYLHNKGILLHCDAVQTFGKIPINTKNLGVDALSMSSHKIHGPKGVGAVYIRPDVPWKPVYPLTTHEYGFRAGTVNVPGIGAFTAAAELIVSEMEKQISRNEALRTYFLDQIRIRSLPVTLAADTSKAECLPHIIGCFFHSFEGQYVMLECNRSNICISTGSACSAGYHGPSETMKALRKTEQEALQFIRISFGRHTTAEQLEQLLHTFTVLWEQKKGEFDIDRRIKANGRQQA
Complex: PLP_A_3(3VAX) / Model_41(3VAX/A) = [3.4] Download438.599.52MIYLDYAATTPICEEALTVYQKLSMDMYGNASSLHDAGGKAKHILEYCREKIANIIGGEASGIYFTSGGTESNFLAIQSLLNGLPKTKRHFITTAMEHQSIHNCAAFLEQQGYDVTVIEPNEYGLITEEILLTHIRPETGLVSIQHANSETGIIQPIQHLSSYLHNKGILLHCDAVQTFGKIPINTKNLGVDALSMSSHKIHGPKGVGAVYIRPDVPWKPVYPLTTHEYGFRAGTVNVPGIGAFTAAAELIVSEMEKQISRNEALRTYFLDQIRIRSLPVTLAADTSKAECLPHIIGCFFHSFEGQYVMLECNRSNICISTGSACSAGYHGPSETMKALRKTEQEALQFIRISFGRHTTAEQLEQLLHTFTVLWEQKKGEFDIDRRIKANGRQQA
Complex: PLP_A_3(3VAX) / Model_9(3VAX/A) = [3.4] Download416.869.52MIYLDYAATTPICEEALTVYQKLSMDMYGNASSLHDAGGKAKHILEYCREKIANIIGGEASGIYFTSGGTESNFLAIQSLLNGLPKTKRHFITTAMEHQSIHNCAAFLEQQGYDVTVIEPNEYGLITEEILLTHIRPETGLVSIQHANSETGIIQPIQHLSSYLHNKGILLHCDAVQTFGKIPINTKNLGVDALSMSSHKIHGPKGVGAVYIRPDVPWKPVYPLTTHEYGFRAGTVNVPGIGAFTAAAELIVSEMEKQISRNEALRTYFLDQIRIRSLPVTLAADTSKAECLPHIIGCFFHSFEGQYVMLECNRSNICISTGSACSAGYHGPSETMKALRKTEQEALQFIRISFGRHTTAEQLEQLLHTFTVLWEQKKGEFDIDRRIKANGRQQA
Consensus
[pKd Mean = 3.26]
-624
(s=180)
12
(s=2)
MIYLDYAATTPICEEALTVYQKLSMDMYGNASSLHDAGGKAKHILEYCREKIANIIGGEASGIYFTSGGTESNFLAIQSLLNGLPKTKRHFITTAMEHQSIHNCAAFLEQQGYDVTVIEPNEYGLITEEILLTHIRPETGLVSIQHANSETGIIQPIQHLSSYLHNKGILLHCDAVQTFGKIPINTKNLGVDALSMSSHKIHGPKGVGAVYIRPDVPWKPVYPLTTHEYGFRAGTVNVPGIGAFTAAAELIVSEMEKQISRNEALRTYFLDQIRIRSLPVTLAADTSKAECLPHIIGCFFHSFEGQYVMLECNRSNICISTGSACSAGYHGPSETMKALRKTEQEALQFIRISFGRHTTAEQLEQLLHTFTVLWEQKKGEFDIDRRIKANGRQQA