Study : jhp_0984 (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: NAD_C_3(1WWK) / Model_5(1WWK/A) = [8.8] Download1677.8516.89MYQVAICDPIHAKGIQILEAQKDIVLHDYSKCPKKELLEKLIPMDALITRSMTPITSDFLKPLTHLKSIVRAGVGVDNIDLESCSQKGIVVMNIPTANTIAAVELTMAHLINAVRSFPCANDQIKHQRLWKREDWYGTELKNKKLGIIGFGNIGSRVGIRAKAFEMEVLAYDPYIPSSKATDLGVIYTKNFEDILQCDMITIHTPKNKETINMIGAKEIERMKKGVILINCARGGLYNEDALYEALETKKVRWLGIDVFSKEPGIHNKLLDLPNVYATPHIGANTLESQEEISKQAAQGVMESLRGSSHPHALNLPMQAFDASAKAYLNLAQKLGYFSSQIHKGVCQKIELSLCGEINQFKDALVAFTLVGVLKPVVGDKINYINAPFVAKERGIEIKVSLKESASPYKNMLSLTLNAANGAISVSGTVFEEDILKLTEIDGFHIDIEPKGKMLLFRNTDIPGVIGSVGNAFARHGINIADFRLGRNTQKEALALIIVDEEVSLEVLEELKNIPACLSVHYVVI
Complex: NAD_C_3(1WWK) / Model_80(1WWK/A) = [8.8] Download1700.3216.89MYQVAICDPIHAKGIQILEAQKDIVLHDYSKCPKKELLEKLIPMDALITRSMTPITSDFLKPLTHLKSIVRAGVGVDNIDLESCSQKGIVVMNIPTANTIAAVELTMAHLINAVRSFPCANDQIKHQRLWKREDWYGTELKNKKLGIIGFGNIGSRVGIRAKAFEMEVLAYDPYIPSSKATDLGVIYTKNFEDILQCDMITIHTPKNKETINMIGAKEIERMKKGVILINCARGGLYNEDALYEALETKKVRWLGIDVFSKEPGIHNKLLDLPNVYATPHIGANTLESQEEISKQAAQGVMESLRGSSHPHALNLPMQAFDASAKAYLNLAQKLGYFSSQIHKGVCQKIELSLCGEINQFKDALVAFTLVGVLKPVVGDKINYINAPFVAKERGIEIKVSLKESASPYKNMLSLTLNAANGAISVSGTVFEEDILKLTEIDGFHIDIEPKGKMLLFRNTDIPGVIGSVGNAFARHGINIADFRLGRNTQKEALALIIVDEEVSLEVLEELKNIPACLSVHYVVI
Complex: NAD_A_5(2G76) / Model_4(2G76/A) = [9.3] Download1497.6015.19MYQVAICDPIHAKGIQILEAQKDIVLHDYSKCPKKELLEKLIPMDALITRSMTPITSDFLKPLTHLKSIVRAGVGVDNIDLESCSQKGIVVMNIPTANTIAAVELTMAHLINAVRSFPCANDQIKHQRLWKREDWYGTELKNKKLGIIGFGNIGSRVGIRAKAFEMEVLAYDPYIPSSKATDLGVIYTKNFEDILQCDMITIHTPKNKETINMIGAKEIERMKKGVILINCARGGLYNEDALYEALETKKVRWLGIDVFSKEPGIHNKLLDLPNVYATPHIGANTLESQEEISKQAAQGVMESLRGSSHPHALNLPMQAFDASAKAYLNLAQKLGYFSSQIHKGVCQKIELSLCGEINQFKDALVAFTLVGVLKPVVGDKINYINAPFVAKERGIEIKVSLKESASPYKNMLSLTLNAANGAISVSGTVFEEDILKLTEIDGFHIDIEPKGKMLLFRNTDIPGVIGSVGNAFARHGINIADFRLGRNTQKEALALIIVDEEVSLEVLEELKNIPACLSVHYVVI
Complex: NAD_A_5(2G76) / Model_73(2G76/A) = [9.3] Download1430.9017.14MYQVAICDPIHAKGIQILEAQKDIVLHDYSKCPKKELLEKLIPMDALITRSMTPITSDFLKPLTHLKSIVRAGVGVDNIDLESCSQKGIVVMNIPTANTIAAVELTMAHLINAVRSFPCANDQIKHQRLWKREDWYGTELKNKKLGIIGFGNIGSRVGIRAKAFEMEVLAYDPYIPSSKATDLGVIYTKNFEDILQCDMITIHTPKNKETINMIGAKEIERMKKGVILINCARGGLYNEDALYEALETKKVRWLGIDVFSKEPGIHNKLLDLPNVYATPHIGANTLESQEEISKQAAQGVMESLRGSSHPHALNLPMQAFDASAKAYLNLAQKLGYFSSQIHKGVCQKIELSLCGEINQFKDALVAFTLVGVLKPVVGDKINYINAPFVAKERGIEIKVSLKESASPYKNMLSLTLNAANGAISVSGTVFEEDILKLTEIDGFHIDIEPKGKMLLFRNTDIPGVIGSVGNAFARHGINIADFRLGRNTQKEALALIIVDEEVSLEVLEELKNIPACLSVHYVVI
Complex: NAD_D_4(1WWK) / Model_25(1WWK/B) = [9.4] Download1993.2717.54MYQVAICDPIHAKGIQILEAQKDIVLHDYSKCPKKELLEKLIPMDALITRSMTPITSDFLKPLTHLKSIVRAGVGVDNIDLESCSQKGIVVMNIPTANTIAAVELTMAHLINAVRSFPCANDQIKHQRLWKREDWYGTELKNKKLGIIGFGNIGSRVGIRAKAFEMEVLAYDPYIPSSKATDLGVIYTKNFEDILQCDMITIHTPKNKETINMIGAKEIERMKKGVILINCARGGLYNEDALYEALETKKVRWLGIDVFSKEPGIHNKLLDLPNVYATPHIGANTLESQEEISKQAAQGVMESLRGSSHPHALNLPMQAFDASAKAYLNLAQKLGYFSSQIHKGVCQKIELSLCGEINQFKDALVAFTLVGVLKPVVGDKINYINAPFVAKERGIEIKVSLKESASPYKNMLSLTLNAANGAISVSGTVFEEDILKLTEIDGFHIDIEPKGKMLLFRNTDIPGVIGSVGNAFARHGINIADFRLGRNTQKEALALIIVDEEVSLEVLEELKNIPACLSVHYVVI
Consensus
[pKd Mean = 9.12]		-1659
(s=195)		16
(s=1)		MYQVAICDPIHAKGIQILEAQKDIVLHDYSKCPKKELLEKLIPMDALITRSMTPITSDFLKPLTHLKSIVRAGVGVDNIDLESCSQKGIVVMNIPTANTIAAVELTMAHLINAVRSFPCANDQIKHQRLWKREDWYGTELKNKKLGIIGFGNIGSRVGIRAKAFEMEVLAYDPYIPSSKATDLGVIYTKNFEDILQCDMITIHTPKNKETINMIGAKEIERMKKGVILINCARGGLYNEDALYEALETKKVRWLGIDVFSKEPGIHNKLLDLPNVYATPHIGANTLESQEEISKQAAQGVMESLRGSSHPHALNLPMQAFDASAKAYLNLAQKLGYFSSQIHKGVCQKIELSLCGEINQFKDALVAFTLVGVLKPVVGDKINYINAPFVAKERGIEIKVSLKESASPYKNMLSLTLNAANGAISVSGTVFEEDILKLTEIDGFHIDIEPKGKMLLFRNTDIPGVIGSVGNAFARHGINIADFRLGRNTQKEALALIIVDEEVSLEVLEELKNIPACLSVHYVVI