Study : PA0530 (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_A_3(1VEF) / Model_87(1VEF/A) = [3.1] Download843.1915.62MADALDSLRLMRTQERPAQVFVRGQGSWLWDSDGRAFLDFTQGLAVNCLGHSPSVLVQALARQARELVSAGPGLLNRPVLALAQRLCLATGSDQAYFLTSGAEANEAAIALARKWGRLHRGGAQRIVSTVNSIHGRTPGTLTACGKPAQHGLEGFARVPFNDLDAMAAAIDEETVAVMLEPVQGDAGVIPATLDYLRGIERLCRQRGVLLILDEVQTGIGRCGALLAEELYGVRADIVTLGKGLGAGVPLSALLARGNACCFEPGDQLGTHHGNALMTAAGLAVLNTVLEPGFLEQVREQGTHLRDGLARVARRYGHGPLRGQGLFWGLPLIGQRAPAVVRAAFGEGLLINAPQPHCLRFSPALTVSRANVDEMLRRLERALARVANRHEEVA
Complex: PLP_A_4(1DGD) / Model_44(1DGD/A) = [3.2] Download871.8925.08MADALDSLRLMRTQERPAQVFVRGQGSWLWDSDGRAFLDFTQGLAVNCLGHSPSVLVQALARQARELVSAGPGLLNRPVLALAQRLCLATGSDQAYFLTSGAEANEAAIALARKWGRLHRGGAQRIVSTVNSIHGRTPGTLTACGKPAQHGLEGFARVPFNDLDAMAAAIDEETVAVMLEPVQGDAGVIPATLDYLRGIERLCRQRGVLLILDEVQTGIGRCGALLAEELYGVRADIVTLGKGLGAGVPLSALLARGNACCFEPGDQLGTHHGNALMTAAGLAVLNTVLEPGFLEQVREQGTHLRDGLARVARRYGHGPLRGQGLFWGLPLIGQRAPAVVRAAFGEGLLINAPQPHCLRFSPALTVSRANVDEMLRRLERALARVANRHEEVA
Complex: PLP_A_4(2DKB) / Model_46(2DKB/A) = [3.3] Download1078.6117.96MADALDSLRLMRTQERPAQVFVRGQGSWLWDSDGRAFLDFTQGLAVNCLGHSPSVLVQALARQARELVSAGPGLLNRPVLALAQRLCLATGSDQAYFLTSGAEANEAAIALARKWGRLHRGGAQRIVSTVNSIHGRTPGTLTACGKPAQHGLEGFARVPFNDLDAMAAAIDEETVAVMLEPVQGDAGVIPATLDYLRGIERLCRQRGVLLILDEVQTGIGRCGALLAEELYGVRADIVTLGKGLGAGVPLSALLARGNACCFEPGDQLGTHHGNALMTAAGLAVLNTVLEPGFLEQVREQGTHLRDGLARVARRYGHGPLRGQGLFWGLPLIGQRAPAVVRAAFGEGLLINAPQPHCLRFSPALTVSRANVDEMLRRLERALARVANRHEEVA
Complex: PLP_B_4(1VEF) / Model_40(1VEF/B) = [3.4] Download768.1615.62MADALDSLRLMRTQERPAQVFVRGQGSWLWDSDGRAFLDFTQGLAVNCLGHSPSVLVQALARQARELVSAGPGLLNRPVLALAQRLCLATGSDQAYFLTSGAEANEAAIALARKWGRLHRGGAQRIVSTVNSIHGRTPGTLTACGKPAQHGLEGFARVPFNDLDAMAAAIDEETVAVMLEPVQGDAGVIPATLDYLRGIERLCRQRGVLLILDEVQTGIGRCGALLAEELYGVRADIVTLGKGLGAGVPLSALLARGNACCFEPGDQLGTHHGNALMTAAGLAVLNTVLEPGFLEQVREQGTHLRDGLARVARRYGHGPLRGQGLFWGLPLIGQRAPAVVRAAFGEGLLINAPQPHCLRFSPALTVSRANVDEMLRRLERALARVANRHEEVA
Complex: PLP_A_4(4PPM) / Model_64(4PPM/A) = [3.5] Download791.7619.59MADALDSLRLMRTQERPAQVFVRGQGSWLWDSDGRAFLDFTQGLAVNCLGHSPSVLVQALARQARELVSAGPGLLNRPVLALAQRLCLATGSDQAYFLTSGAEANEAAIALARKWGRLHRGGAQRIVSTVNSIHGRTPGTLTACGKPAQHGLEGFARVPFNDLDAMAAAIDEETVAVMLEPVQGDAGVIPATLDYLRGIERLCRQRGVLLILDEVQTGIGRCGALLAEELYGVRADIVTLGKGLGAGVPLSALLARGNACCFEPGDQLGTHHGNALMTAAGLAVLNTVLEPGFLEQVREQGTHLRDGLARVARRYGHGPLRGQGLFWGLPLIGQRAPAVVRAAFGEGLLINAPQPHCLRFSPALTVSRANVDEMLRRLERALARVANRHEEVA
Consensus
[pKd Mean = 3.30]		-870
(s=110)		18
(s=3)		MADALDSLRLMRTQERPAQVFVRGQGSWLWDSDGRAFLDFTQGLAVNCLGHSPSVLVQALARQARELVSAGPGLLNRPVLALAQRLCLATGSDQAYFLTSGAEANEAAIALARKWGRLHRGGAQRIVSTVNSIHGRTPGTLTACGKPAQHGLEGFARVPFNDLDAMAAAIDEETVAVMLEPVQGDAGVIPATLDYLRGIERLCRQRGVLLILDEVQTGIGRCGALLAEELYGVRADIVTLGKGLGAGVPLSALLARGNACCFEPGDQLGTHHGNALMTAAGLAVLNTVLEPGFLEQVREQGTHLRDGLARVARRYGHGPLRGQGLFWGLPLIGQRAPAVVRAAFGEGLLINAPQPHCLRFSPALTVSRANVDEMLRRLERALARVANRHEEVA