Study : SA2346 (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: GOL_A_9(3WWY) / Model_13(3WWY/A) = [3.1] Download521.2239.16MTKIKIMSVRDEDMPYIKAWAEKHHVEVDITKEALTDDNVEGVAGYDGLSLSQQIPLSEHVYKRLNELGIKQIAQRSAGFDTYDLELANKYNLIVSNVPSYSPNSIAEFAVNQAINVVRHFNQIQTKVREHDFRWEPTILSKSIKDLKVAVIGTGRIGRVVADIFANGYQSDVVAYDPFPNAKIATYVDYKDTIEEAVEGADIVTLHVPATKYNHYLFNAELFKHFKKGAVFVNCARGSLVDTKALLDALDNGVIKGAALDTYEFERKLFPSDQRGKTPNDPLLESLIDREDVILTPHIAFYTEAAVKNLIVDALDATLDVLQTGDTRLRVN
Complex: GOL_A_9(3WWY) / Model_88(3WWY/A) = [3.1] Download433.6039.16MTKIKIMSVRDEDMPYIKAWAEKHHVEVDITKEALTDDNVEGVAGYDGLSLSQQIPLSEHVYKRLNELGIKQIAQRSAGFDTYDLELANKYNLIVSNVPSYSPNSIAEFAVNQAINVVRHFNQIQTKVREHDFRWEPTILSKSIKDLKVAVIGTGRIGRVVADIFANGYQSDVVAYDPFPNAKIATYVDYKDTIEEAVEGADIVTLHVPATKYNHYLFNAELFKHFKKGAVFVNCARGSLVDTKALLDALDNGVIKGAALDTYEFERKLFPSDQRGKTPNDPLLESLIDREDVILTPHIAFYTEAAVKNLIVDALDATLDVLQTGDTRLRVN
Complex: NAD_A_2(4LCE) / Model_32(4LCE/A) = [3.8] Download1479.0119.86MTKIKIMSVRDEDMPYIKAWAEKHHVEVDITKEALTDDNVEGVAGYDGLSLSQQIPLSEHVYKRLNELGIKQIAQRSAGFDTYDLELANKYNLIVSNVPSYSPNSIAEFAVNQAINVVRHFNQIQTKVREHDFRWEPTILSKSIKDLKVAVIGTGRIGRVVADIFANGYQSDVVAYDPFPNAKIATYVDYKDTIEEAVEGADIVTLHVPATKYNHYLFNAELFKHFKKGAVFVNCARGSLVDTKALLDALDNGVIKGAALDTYEFERKLFPSDQRGKTPNDPLLESLIDREDVILTPHIAFYTEAAVKNLIVDALDATLDVLQTGDTRLRVN
Complex: NAD_B_4(4XKJ) / Model_28(4XKJ/B) = [4.1] Download1683.1820.31MTKIKIMSVRDEDMPYIKAWAEKHHVEVDITKEALTDDNVEGVAGYDGLSLSQQIPLSEHVYKRLNELGIKQIAQRSAGFDTYDLELANKYNLIVSNVPSYSPNSIAEFAVNQAINVVRHFNQIQTKVREHDFRWEPTILSKSIKDLKVAVIGTGRIGRVVADIFANGYQSDVVAYDPFPNAKIATYVDYKDTIEEAVEGADIVTLHVPATKYNHYLFNAELFKHFKKGAVFVNCARGSLVDTKALLDALDNGVIKGAALDTYEFERKLFPSDQRGKTPNDPLLESLIDREDVILTPHIAFYTEAAVKNLIVDALDATLDVLQTGDTRLRVN
Complex: ACY_C_3(1MX3) / Model_20(1MX3/A) = [4.1] Download318.976.67MTKIKIMSVRDEDMPYIKAWAEKHHVEVDITKEALTDDNVEGVAGYDGLSLSQQIPLSEHVYKRLNELGIKQIAQRSAGFDTYDLELANKYNLIVSNVPSYSPNSIAEFAVNQAINVVRHFNQIQTKVREHDFRWEPTILSKSIKDLKVAVIGTGRIGRVVADIFANGYQSDVVAYDPFPNAKIATYVDYKDTIEEAVEGADIVTLHVPATKYNHYLFNAELFKHFKKGAVFVNCARGSLVDTKALLDALDNGVIKGAALDTYEFERKLFPSDQRGKTPNDPLLESLIDREDVILTPHIAFYTEAAVKNLIVDALDATLDVLQTGDTRLRVN
Consensus
[pKd Mean = 3.64]		-887
(s=573)		25
(s=12)		MTKIKIMSVRDEDMPYIKAWAEKHHVEVDITKEALTDDNVEGVAGYDGLSLSQQIPLSEHVYKRLNELGIKQIAQRSAGFDTYDLELANKYNLIVSNVPSYSPNSIAEFAVNQAINVVRHFNQIQTKVREHDFRWEPTILSKSIKDLKVAVIGTGRIGRVVADIFANGYQSDVVAYDPFPNAKIATYVDYKDTIEEAVEGADIVTLHVPATKYNHYLFNAELFKHFKKGAVFVNCARGSLVDTKALLDALDNGVIKGAALDTYEFERKLFPSDQRGKTPNDPLLESLIDREDVILTPHIAFYTEAAVKNLIVDALDATLDVLQTGDTRLRVN