Study : bsu37230 (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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_A_9(1XEF) / Model_82(1XEF/B) = [3.1] Download1482.9235.36MLRQFFSYYKPYKTLFFLDFFSAIAGGLMELSFPLIVNYFIDTLLPGRDWGLIIATSIGLFAVYALSSALQYIVTYWGHMLGINIETDMRKSLFDHLQKLSFKFYDNNKTGTLMSKLTNDLMYIGEVAHHGPEDLFIAVMTILGAFGVMLFINWQLALLTFIIMPIVIWLALYFNKKMTKAFTTLNKDIGDFSARVENNIGGIRLVQAFGNEAFEKERFAVNNQRFRVTKLSSYKIMAKNGSISYMLTRFVTLFVLLCGTWFVIRGSLSYGEFVAFVLLTNVLFRPIDKINAIIEMYPRGIAGFKSYMELMETEPDIQDSPDSKDVSGLKGNIRYKHVSFGYDDHHNVLNDINLSIQAGETVAFVGPSGAGKSTLCSLLPRFYEASEGDITIDGISIKDMTLSSLRGQIGVVQQDVFLFSGTLRENIAYGRLGASEEDIWQAVKQAHLEELVHNMPDGLDTMIGERGVKLSGGQKQRLSIARMFLKNPSILILDEATSALDTETEAAIQKALQELSEGRTTLVIAHRLATIKDADRIVVVTNNGIEEQGRHQDLIEAGGLYSRLHQAQFGQMVHR
Complex: ATP_E_5(2FGK) / Model_71(2FGK/B) = [3.1] Download962.7741.62MLRQFFSYYKPYKTLFFLDFFSAIAGGLMELSFPLIVNYFIDTLLPGRDWGLIIATSIGLFAVYALSSALQYIVTYWGHMLGINIETDMRKSLFDHLQKLSFKFYDNNKTGTLMSKLTNDLMYIGEVAHHGPEDLFIAVMTILGAFGVMLFINWQLALLTFIIMPIVIWLALYFNKKMTKAFTTLNKDIGDFSARVENNIGGIRLVQAFGNEAFEKERFAVNNQRFRVTKLSSYKIMAKNGSISYMLTRFVTLFVLLCGTWFVIRGSLSYGEFVAFVLLTNVLFRPIDKINAIIEMYPRGIAGFKSYMELMETEPDIQDSPDSKDVSGLKGNIRYKHVSFGYDDHHNVLNDINLSIQAGETVAFVGPSGAGKSTLCSLLPRFYEASEGDITIDGISIKDMTLSSLRGQIGVVQQDVFLFSGTLRENIAYGRLGASEEDIWQAVKQAHLEELVHNMPDGLDTMIGERGVKLSGGQKQRLSIARMFLKNPSILILDEATSALDTETEAAIQKALQELSEGRTTLVIAHRLATIKDADRIVVVTNNGIEEQGRHQDLIEAGGLYSRLHQAQFGQMVHR
Complex: ATP_A_9(1XEF) / Model_83(1XEF/A) = [6.8] Download934.925.76MLRQFFSYYKPYKTLFFLDFFSAIAGGLMELSFPLIVNYFIDTLLPGRDWGLIIATSIGLFAVYALSSALQYIVTYWGHMLGINIETDMRKSLFDHLQKLSFKFYDNNKTGTLMSKLTNDLMYIGEVAHHGPEDLFIAVMTILGAFGVMLFINWQLALLTFIIMPIVIWLALYFNKKMTKAFTTLNKDIGDFSARVENNIGGIRLVQAFGNEAFEKERFAVNNQRFRVTKLSSYKIMAKNGSISYMLTRFVTLFVLLCGTWFVIRGSLSYGEFVAFVLLTNVLFRPIDKINAIIEMYPRGIAGFKSYMELMETEPDIQDSPDSKDVSGLKGNIRYKHVSFGYDDHHNVLNDINLSIQAGETVAFVGPSGAGKSTLCSLLPRFYEASEGDITIDGISIKDMTLSSLRGQIGVVQQDVFLFSGTLRENIAYGRLGASEEDIWQAVKQAHLEELVHNMPDGLDTMIGERGVKLSGGQKQRLSIARMFLKNPSILILDEATSALDTETEAAIQKALQELSEGRTTLVIAHRLATIKDADRIVVVTNNGIEEQGRHQDLIEAGGLYSRLHQAQFGQMVHR
Complex: ATP_E_5(2FGK) / Model_72(2FGK/A) = [7.6] Download1216.094.33MLRQFFSYYKPYKTLFFLDFFSAIAGGLMELSFPLIVNYFIDTLLPGRDWGLIIATSIGLFAVYALSSALQYIVTYWGHMLGINIETDMRKSLFDHLQKLSFKFYDNNKTGTLMSKLTNDLMYIGEVAHHGPEDLFIAVMTILGAFGVMLFINWQLALLTFIIMPIVIWLALYFNKKMTKAFTTLNKDIGDFSARVENNIGGIRLVQAFGNEAFEKERFAVNNQRFRVTKLSSYKIMAKNGSISYMLTRFVTLFVLLCGTWFVIRGSLSYGEFVAFVLLTNVLFRPIDKINAIIEMYPRGIAGFKSYMELMETEPDIQDSPDSKDVSGLKGNIRYKHVSFGYDDHHNVLNDINLSIQAGETVAFVGPSGAGKSTLCSLLPRFYEASEGDITIDGISIKDMTLSSLRGQIGVVQQDVFLFSGTLRENIAYGRLGASEEDIWQAVKQAHLEELVHNMPDGLDTMIGERGVKLSGGQKQRLSIARMFLKNPSILILDEATSALDTETEAAIQKALQELSEGRTTLVIAHRLATIKDADRIVVVTNNGIEEQGRHQDLIEAGGLYSRLHQAQFGQMVHR
Consensus
[pKd Mean = 5.15]		-1149
(s=221)		21
(s=16)		MLRQFFSYYKPYKTLFFLDFFSAIAGGLMELSFPLIVNYFIDTLLPGRDWGLIIATSIGLFAVYALSSALQYIVTYWGHMLGINIETDMRKSLFDHLQKLSFKFYDNNKTGTLMSKLTNDLMYIGEVAHHGPEDLFIAVMTILGAFGVMLFINWQLALLTFIIMPIVIWLALYFNKKMTKAFTTLNKDIGDFSARVENNIGGIRLVQAFGNEAFEKERFAVNNQRFRVTKLSSYKIMAKNGSISYMLTRFVTLFVLLCGTWFVIRGSLSYGEFVAFVLLTNVLFRPIDKINAIIEMYPRGIAGFKSYMELMETEPDIQDSPDSKDVSGLKGNIRYKHVSFGYDDHHNVLNDINLSIQAGETVAFVGPSGAGKSTLCSLLPRFYEASEGDITIDGISIKDMTLSSLRGQIGVVQQDVFLFSGTLRENIAYGRLGASEEDIWQAVKQAHLEELVHNMPDGLDTMIGERGVKLSGGQKQRLSIARMFLKNPSILILDEATSALDTETEAAIQKALQELSEGRTTLVIAHRLATIKDADRIVVVTNNGIEEQGRHQDLIEAGGLYSRLHQAQFGQMVHR