Study : bsu27990 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C2_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 C2_S1
Complex: ADP_B_4(4RZ3) / Model_11(4RZ3/A) = [3.3] Download765.27-19.67MGEAIVITSGKGGVGKTTTSANLGTALAILGKRVCLVDTDIGLRNLDVVMGLENRIIYDLVDVVEGRCKMHQALVKDKRFDDLLYLMPAAQTSDKTAVAPEQIKNMVQELKQEFDYVIIDCPAGIEQGYKNAVSGADKAIVVTTPEISAVRDADRIIGLLEQEENIEPPRLVVNRIRNHLMKNGDTMDIDEIVQHLSIDLLGIVADDDEVIKASNHGEPIAMDPKNRASIAYRNIARRILGESVPLQVLEEQNKGMMAKIKSFFGVRS
Complex: ADP_B_6(3R9J) / Model_23(3R9J/B) = [7.2] Download1056.2914.92MGEAIVITSGKGGVGKTTTSANLGTALAILGKRVCLVDTDIGLRNLDVVMGLENRIIYDLVDVVEGRCKMHQALVKDKRFDDLLYLMPAAQTSDKTAVAPEQIKNMVQELKQEFDYVIIDCPAGIEQGYKNAVSGADKAIVVTTPEISAVRDADRIIGLLEQEENIEPPRLVVNRIRNHLMKNGDTMDIDEIVQHLSIDLLGIVADDDEVIKASNHGEPIAMDPKNRASIAYRNIARRILGESVPLQVLEEQNKGMMAKIKSFFGVRS
Complex: ADP_D_12(3R9I) / Model_24(3R9I/D) = [7.5] Download952.6014.92MGEAIVITSGKGGVGKTTTSANLGTALAILGKRVCLVDTDIGLRNLDVVMGLENRIIYDLVDVVEGRCKMHQALVKDKRFDDLLYLMPAAQTSDKTAVAPEQIKNMVQELKQEFDYVIIDCPAGIEQGYKNAVSGADKAIVVTTPEISAVRDADRIIGLLEQEENIEPPRLVVNRIRNHLMKNGDTMDIDEIVQHLSIDLLGIVADDDEVIKASNHGEPIAMDPKNRASIAYRNIARRILGESVPLQVLEEQNKGMMAKIKSFFGVRS
Complex: ADP_B_10(3R9I) / Model_26(3R9I/B) = [7.5] Download1036.9914.92MGEAIVITSGKGGVGKTTTSANLGTALAILGKRVCLVDTDIGLRNLDVVMGLENRIIYDLVDVVEGRCKMHQALVKDKRFDDLLYLMPAAQTSDKTAVAPEQIKNMVQELKQEFDYVIIDCPAGIEQGYKNAVSGADKAIVVTTPEISAVRDADRIIGLLEQEENIEPPRLVVNRIRNHLMKNGDTMDIDEIVQHLSIDLLGIVADDDEVIKASNHGEPIAMDPKNRASIAYRNIARRILGESVPLQVLEEQNKGMMAKIKSFFGVRS
Complex: ATP_B_6(3Q9L) / Model_27(3Q9L/B) = [7.9] Download1087.1218.15MGEAIVITSGKGGVGKTTTSANLGTALAILGKRVCLVDTDIGLRNLDVVMGLENRIIYDLVDVVEGRCKMHQALVKDKRFDDLLYLMPAAQTSDKTAVAPEQIKNMVQELKQEFDYVIIDCPAGIEQGYKNAVSGADKAIVVTTPEISAVRDADRIIGLLEQEENIEPPRLVVNRIRNHLMKNGDTMDIDEIVQHLSIDLLGIVADDDEVIKASNHGEPIAMDPKNRASIAYRNIARRILGESVPLQVLEEQNKGMMAKIKSFFGVRS
Consensus
[pKd Mean = 6.68]
-979
(s=116)
8
(s=14)
MGEAIVITSGKGGVGKTTTSANLGTALAILGKRVCLVDTDIGLRNLDVVMGLENRIIYDLVDVVEGRCKMHQALVKDKRFDDLLYLMPAAQTSDKTAVAPEQIKNMVQELKQEFDYVIIDCPAGIEQGYKNAVSGADKAIVVTTPEISAVRDADRIIGLLEQEENIEPPRLVVNRIRNHLMKNGDTMDIDEIVQHLSIDLLGIVADDDEVIKASNHGEPIAMDPKNRASIAYRNIARRILGESVPLQVLEEQNKGMMAKIKSFFGVRS