Study : bsu00400 (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: NAG_B_5(4WJT) / Model_21(4WJT/B) = [3.1] Download813.3812.53MGEREGRVDSLLDTLYNLSEEKEAFFITQKMKKLFSVKLSKSKVILVAACLLLAGSGTAYAAHELTKQSVSVSINGKKKHIRTHANTVGDLLETLDIKTRDEDKITPAKQTKITADMDVVYEAAKPVKLTINGEEKTLWSTAKTVGALLDEQDVDVKEQDQIDPAIDTDISKDMKINIEPAFQVTVNDAGKQKKIWTTSTTVADFLKQQKMNIKDEDKIKPALDAKLTKGKADITITRIEKVTDVVEEKIAFDVKKQEDASLEKGKEKVVQKGKEGKLKKHFEVVKENGKEVSRELVKEETAEQSKDKVIAVGTKQSSPKFETVSASGDSKTVVSRSNESTGKVMTVSSTAYTASCSGCSGHTATGVNLKNNPNAKVIAVDPNVIPLGSKVHVEGYGYAIAADTGSAIKGNKIDVFFPEKSSAYRWGNKTVKIKILN
Complex: NAG_A_3(4WJT) / Model_45(4WJT/A) = [3.2] Download852.108.82MGEREGRVDSLLDTLYNLSEEKEAFFITQKMKKLFSVKLSKSKVILVAACLLLAGSGTAYAAHELTKQSVSVSINGKKKHIRTHANTVGDLLETLDIKTRDEDKITPAKQTKITADMDVVYEAAKPVKLTINGEEKTLWSTAKTVGALLDEQDVDVKEQDQIDPAIDTDISKDMKINIEPAFQVTVNDAGKQKKIWTTSTTVADFLKQQKMNIKDEDKIKPALDAKLTKGKADITITRIEKVTDVVEEKIAFDVKKQEDASLEKGKEKVVQKGKEGKLKKHFEVVKENGKEVSRELVKEETAEQSKDKVIAVGTKQSSPKFETVSASGDSKTVVSRSNESTGKVMTVSSTAYTASCSGCSGHTATGVNLKNNPNAKVIAVDPNVIPLGSKVHVEGYGYAIAADTGSAIKGNKIDVFFPEKSSAYRWGNKTVKIKILN
Complex: NAG_A_3(4WJT) / Model_25(4WJT/A) = [3.2] Download803.999.38MGEREGRVDSLLDTLYNLSEEKEAFFITQKMKKLFSVKLSKSKVILVAACLLLAGSGTAYAAHELTKQSVSVSINGKKKHIRTHANTVGDLLETLDIKTRDEDKITPAKQTKITADMDVVYEAAKPVKLTINGEEKTLWSTAKTVGALLDEQDVDVKEQDQIDPAIDTDISKDMKINIEPAFQVTVNDAGKQKKIWTTSTTVADFLKQQKMNIKDEDKIKPALDAKLTKGKADITITRIEKVTDVVEEKIAFDVKKQEDASLEKGKEKVVQKGKEGKLKKHFEVVKENGKEVSRELVKEETAEQSKDKVIAVGTKQSSPKFETVSASGDSKTVVSRSNESTGKVMTVSSTAYTASCSGCSGHTATGVNLKNNPNAKVIAVDPNVIPLGSKVHVEGYGYAIAADTGSAIKGNKIDVFFPEKSSAYRWGNKTVKIKILN
Complex: NAG_A_3(4WJT) / Model_1(4WJT/A) = [3.3] Download1052.2110.33MGEREGRVDSLLDTLYNLSEEKEAFFITQKMKKLFSVKLSKSKVILVAACLLLAGSGTAYAAHELTKQSVSVSINGKKKHIRTHANTVGDLLETLDIKTRDEDKITPAKQTKITADMDVVYEAAKPVKLTINGEEKTLWSTAKTVGALLDEQDVDVKEQDQIDPAIDTDISKDMKINIEPAFQVTVNDAGKQKKIWTTSTTVADFLKQQKMNIKDEDKIKPALDAKLTKGKADITITRIEKVTDVVEEKIAFDVKKQEDASLEKGKEKVVQKGKEGKLKKHFEVVKENGKEVSRELVKEETAEQSKDKVIAVGTKQSSPKFETVSASGDSKTVVSRSNESTGKVMTVSSTAYTASCSGCSGHTATGVNLKNNPNAKVIAVDPNVIPLGSKVHVEGYGYAIAADTGSAIKGNKIDVFFPEKSSAYRWGNKTVKIKILN
Consensus
[pKd Mean = 3.20]		-880
(s=100)		10
(s=1)		MGEREGRVDSLLDTLYNLSEEKEAFFITQKMKKLFSVKLSKSKVILVAACLLLAGSGTAYAAHELTKQSVSVSINGKKKHIRTHANTVGDLLETLDIKTRDEDKITPAKQTKITADMDVVYEAAKPVKLTINGEEKTLWSTAKTVGALLDEQDVDVKEQDQIDPAIDTDISKDMKINIEPAFQVTVNDAGKQKKIWTTSTTVADFLKQQKMNIKDEDKIKPALDAKLTKGKADITITRIEKVTDVVEEKIAFDVKKQEDASLEKGKEKVVQKGKEGKLKKHFEVVKENGKEVSRELVKEETAEQSKDKVIAVGTKQSSPKFETVSASGDSKTVVSRSNESTGKVMTVSSTAYTASCSGCSGHTATGVNLKNNPNAKVIAVDPNVIPLGSKVHVEGYGYAIAADTGSAIKGNKIDVFFPEKSSAYRWGNKTVKIKILN