Study : bsu31875 (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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ONA_A_3(5FV0) / Model_1(5FV0/A) = [5.7] Download1798.9323.14MSLLWVFYQNNVQKLNLSNLPSSHPVTIGPDVKDSVTISTIPFNSGVISLKRKESGGQYEVFLGNDCLGTIETDISFTLQTDQQDIRLILTGSEPEKSVYFTGNRDEIVCSSEKTNADIYLNPQDFAFAEQSTFSLLRAGGSWSVRPESGTIFLNGEKINANTPLKPGDEIFWNFTQMRVTEQDLLEIVHYAQFETALTETVKPSTEMQKKYPQYRRTPRMVYDLPDDRVSFSFPSQESDQTNRGLWLVILPPLVMLIVMGVVAIIQPRGIFILVSLAMFMMTLITSTVQYFRDKNQRKKREEKRERVYKLYLDNKRKELQALAEKQKQVLEFHFPSFEQMKYLTSEISDRIWEKSLESKDYLQLRLGTGTVPSSYEINMSGGDLANRDIDDLMEKSQHMQRVYKDIRNAPVTVDLAEGPMGLVGKSQIVKNEIHQLIGQLSFFNSYHDLRFVFIFHEEEYKDWEWMKWLPQFQMPHIYAKGFIYNEQTRDQLLSSLYELIRERDLEDDKEKLQFKPHFVFVITNQQLISEHVILEYLEGQHEHLGISTIVAAETKESLSENITTLVRYINEHEGDILIQKKKAVRIPFRLDHHQREDNERFSRTLRTLNHQVGITNSIPETVSFLELFHAKEVKEIGIQQRWLTSESSKSLSVPIGYKGKDDIVYLNLHEKAHGPHGLLAGTTGSGKSEFLQTYILSLAVHFHPHEAAFLLIDYKGGGMAQPFRNIPHLLGTITNIEGSKNFSMRALASIKSELKKRQRLFDQYQVNHINDYTKLYKQGKAEVAMPHLFLISDEFAELKSEEPDFIRELVSAARIGRSLGVHLILATQKPGGIIDDQIWSNSRFKVALKVQDATDSKEILKNSDAANITVTGRGYLQVGNNEVYELFQSAWSGAPYLEEVYGTEDEIAIVTDTGLIPLSEVDTEDNAKKDVQTEIEAVVDEIERIQDEMGIEKLPSPWLPPLAERIPRTLFPSNEKDHFHFAYVDEPDLQRQAPIAYKMMEDGNIGIFGSSGYGKSIAAATFLMSFADVYTPEELHVYIFDFGNGTLLPLAKLPHTADYFLMDQSRKIEKFMIRIKEEIDRRKRLFREKEISHIKMYNALSEEELPFIFITIDNFDIVKDEMHELESEFVQLSRDGQSLGIYFMLTATRVNAVRQSLLNNLKTKIVHYLMDQSEGYSIYGRPKFNLEPIPGRVIIQKEELYFAQMFLPVDADDDIGMFNELKSDVQKLQGRFASMEQPAPIPMLPESLSTRELSIRFKLERKPLSVPIGLHEETVSPVYFDLGKHKHCLILGQTQRGKTNVLKVMLEHLIDDETEMIGLFDSIDRGLSHYAKESDVSYLETKEDIEQWIETAEDIFKTREAMYVEAVRQGDAQNLRFSQVVLMIDGITRFQQTIDTRIQDRLANFMKSYAHLGFSFIPGGNHSEFSKGYDSLTTEMKQIRHAILLMKKSEQNVIPLPYQRQEPEIQPGFGYVVENGKEQKVQIPLCSAERESAR
Complex: ATP_A_3(4LYA) / Model_2(4LYA/A) = [6.4] Download1408.1413.73MSLLWVFYQNNVQKLNLSNLPSSHPVTIGPDVKDSVTISTIPFNSGVISLKRKESGGQYEVFLGNDCLGTIETDISFTLQTDQQDIRLILTGSEPEKSVYFTGNRDEIVCSSEKTNADIYLNPQDFAFAEQSTFSLLRAGGSWSVRPESGTIFLNGEKINANTPLKPGDEIFWNFTQMRVTEQDLLEIVHYAQFETALTETVKPSTEMQKKYPQYRRTPRMVYDLPDDRVSFSFPSQESDQTNRGLWLVILPPLVMLIVMGVVAIIQPRGIFILVSLAMFMMTLITSTVQYFRDKNQRKKREEKRERVYKLYLDNKRKELQALAEKQKQVLEFHFPSFEQMKYLTSEISDRIWEKSLESKDYLQLRLGTGTVPSSYEINMSGGDLANRDIDDLMEKSQHMQRVYKDIRNAPVTVDLAEGPMGLVGKSQIVKNEIHQLIGQLSFFNSYHDLRFVFIFHEEEYKDWEWMKWLPQFQMPHIYAKGFIYNEQTRDQLLSSLYELIRERDLEDDKEKLQFKPHFVFVITNQQLISEHVILEYLEGQHEHLGISTIVAAETKESLSENITTLVRYINEHEGDILIQKKKAVRIPFRLDHHQREDNERFSRTLRTLNHQVGITNSIPETVSFLELFHAKEVKEIGIQQRWLTSESSKSLSVPIGYKGKDDIVYLNLHEKAHGPHGLLAGTTGSGKSEFLQTYILSLAVHFHPHEAAFLLIDYKGGGMAQPFRNIPHLLGTITNIEGSKNFSMRALASIKSELKKRQRLFDQYQVNHINDYTKLYKQGKAEVAMPHLFLISDEFAELKSEEPDFIRELVSAARIGRSLGVHLILATQKPGGIIDDQIWSNSRFKVALKVQDATDSKEILKNSDAANITVTGRGYLQVGNNEVYELFQSAWSGAPYLEEVYGTEDEIAIVTDTGLIPLSEVDTEDNAKKDVQTEIEAVVDEIERIQDEMGIEKLPSPWLPPLAERIPRTLFPSNEKDHFHFAYVDEPDLQRQAPIAYKMMEDGNIGIFGSSGYGKSIAAATFLMSFADVYTPEELHVYIFDFGNGTLLPLAKLPHTADYFLMDQSRKIEKFMIRIKEEIDRRKRLFREKEISHIKMYNALSEEELPFIFITIDNFDIVKDEMHELESEFVQLSRDGQSLGIYFMLTATRVNAVRQSLLNNLKTKIVHYLMDQSEGYSIYGRPKFNLEPIPGRVIIQKEELYFAQMFLPVDADDDIGMFNELKSDVQKLQGRFASMEQPAPIPMLPESLSTRELSIRFKLERKPLSVPIGLHEETVSPVYFDLGKHKHCLILGQTQRGKTNVLKVMLEHLIDDETEMIGLFDSIDRGLSHYAKESDVSYLETKEDIEQWIETAEDIFKTREAMYVEAVRQGDAQNLRFSQVVLMIDGITRFQQTIDTRIQDRLANFMKSYAHLGFSFIPGGNHSEFSKGYDSLTTEMKQIRHAILLMKKSEQNVIPLPYQRQEPEIQPGFGYVVENGKEQKVQIPLCSAERESAR
Complex: ATP_A_3(4LYA) / Model_22(4LYA/A) = [6.4] Download1288.1413.73MSLLWVFYQNNVQKLNLSNLPSSHPVTIGPDVKDSVTISTIPFNSGVISLKRKESGGQYEVFLGNDCLGTIETDISFTLQTDQQDIRLILTGSEPEKSVYFTGNRDEIVCSSEKTNADIYLNPQDFAFAEQSTFSLLRAGGSWSVRPESGTIFLNGEKINANTPLKPGDEIFWNFTQMRVTEQDLLEIVHYAQFETALTETVKPSTEMQKKYPQYRRTPRMVYDLPDDRVSFSFPSQESDQTNRGLWLVILPPLVMLIVMGVVAIIQPRGIFILVSLAMFMMTLITSTVQYFRDKNQRKKREEKRERVYKLYLDNKRKELQALAEKQKQVLEFHFPSFEQMKYLTSEISDRIWEKSLESKDYLQLRLGTGTVPSSYEINMSGGDLANRDIDDLMEKSQHMQRVYKDIRNAPVTVDLAEGPMGLVGKSQIVKNEIHQLIGQLSFFNSYHDLRFVFIFHEEEYKDWEWMKWLPQFQMPHIYAKGFIYNEQTRDQLLSSLYELIRERDLEDDKEKLQFKPHFVFVITNQQLISEHVILEYLEGQHEHLGISTIVAAETKESLSENITTLVRYINEHEGDILIQKKKAVRIPFRLDHHQREDNERFSRTLRTLNHQVGITNSIPETVSFLELFHAKEVKEIGIQQRWLTSESSKSLSVPIGYKGKDDIVYLNLHEKAHGPHGLLAGTTGSGKSEFLQTYILSLAVHFHPHEAAFLLIDYKGGGMAQPFRNIPHLLGTITNIEGSKNFSMRALASIKSELKKRQRLFDQYQVNHINDYTKLYKQGKAEVAMPHLFLISDEFAELKSEEPDFIRELVSAARIGRSLGVHLILATQKPGGIIDDQIWSNSRFKVALKVQDATDSKEILKNSDAANITVTGRGYLQVGNNEVYELFQSAWSGAPYLEEVYGTEDEIAIVTDTGLIPLSEVDTEDNAKKDVQTEIEAVVDEIERIQDEMGIEKLPSPWLPPLAERIPRTLFPSNEKDHFHFAYVDEPDLQRQAPIAYKMMEDGNIGIFGSSGYGKSIAAATFLMSFADVYTPEELHVYIFDFGNGTLLPLAKLPHTADYFLMDQSRKIEKFMIRIKEEIDRRKRLFREKEISHIKMYNALSEEELPFIFITIDNFDIVKDEMHELESEFVQLSRDGQSLGIYFMLTATRVNAVRQSLLNNLKTKIVHYLMDQSEGYSIYGRPKFNLEPIPGRVIIQKEELYFAQMFLPVDADDDIGMFNELKSDVQKLQGRFASMEQPAPIPMLPESLSTRELSIRFKLERKPLSVPIGLHEETVSPVYFDLGKHKHCLILGQTQRGKTNVLKVMLEHLIDDETEMIGLFDSIDRGLSHYAKESDVSYLETKEDIEQWIETAEDIFKTREAMYVEAVRQGDAQNLRFSQVVLMIDGITRFQQTIDTRIQDRLANFMKSYAHLGFSFIPGGNHSEFSKGYDSLTTEMKQIRHAILLMKKSEQNVIPLPYQRQEPEIQPGFGYVVENGKEQKVQIPLCSAERESAR
Consensus
[pKd Mean = 6.17]		-1498
(s=218)		16
(s=4)		MSLLWVFYQNNVQKLNLSNLPSSHPVTIGPDVKDSVTISTIPFNSGVISLKRKESGGQYEVFLGNDCLGTIETDISFTLQTDQQDIRLILTGSEPEKSVYFTGNRDEIVCSSEKTNADIYLNPQDFAFAEQSTFSLLRAGGSWSVRPESGTIFLNGEKINANTPLKPGDEIFWNFTQMRVTEQDLLEIVHYAQFETALTETVKPSTEMQKKYPQYRRTPRMVYDLPDDRVSFSFPSQESDQTNRGLWLVILPPLVMLIVMGVVAIIQPRGIFILVSLAMFMMTLITSTVQYFRDKNQRKKREEKRERVYKLYLDNKRKELQALAEKQKQVLEFHFPSFEQMKYLTSEISDRIWEKSLESKDYLQLRLGTGTVPSSYEINMSGGDLANRDIDDLMEKSQHMQRVYKDIRNAPVTVDLAEGPMGLVGKSQIVKNEIHQLIGQLSFFNSYHDLRFVFIFHEEEYKDWEWMKWLPQFQMPHIYAKGFIYNEQTRDQLLSSLYELIRERDLEDDKEKLQFKPHFVFVITNQQLISEHVILEYLEGQHEHLGISTIVAAETKESLSENITTLVRYINEHEGDILIQKKKAVRIPFRLDHHQREDNERFSRTLRTLNHQVGITNSIPETVSFLELFHAKEVKEIGIQQRWLTSESSKSLSVPIGYKGKDDIVYLNLHEKAHGPHGLLAGTTGSGKSEFLQTYILSLAVHFHPHEAAFLLIDYKGGGMAQPFRNIPHLLGTITNIEGSKNFSMRALASIKSELKKRQRLFDQYQVNHINDYTKLYKQGKAEVAMPHLFLISDEFAELKSEEPDFIRELVSAARIGRSLGVHLILATQKPGGIIDDQIWSNSRFKVALKVQDATDSKEILKNSDAANITVTGRGYLQVGNNEVYELFQSAWSGAPYLEEVYGTEDEIAIVTDTGLIPLSEVDTEDNAKKDVQTEIEAVVDEIERIQDEMGIEKLPSPWLPPLAERIPRTLFPSNEKDHFHFAYVDEPDLQRQAPIAYKMMEDGNIGIFGSSGYGKSIAAATFLMSFADVYTPEELHVYIFDFGNGTLLPLAKLPHTADYFLMDQSRKIEKFMIRIKEEIDRRKRLFREKEISHIKMYNALSEEELPFIFITIDNFDIVKDEMHELESEFVQLSRDGQSLGIYFMLTATRVNAVRQSLLNNLKTKIVHYLMDQSEGYSIYGRPKFNLEPIPGRVIIQKEELYFAQMFLPVDADDDIGMFNELKSDVQKLQGRFASMEQPAPIPMLPESLSTRELSIRFKLERKPLSVPIGLHEETVSPVYFDLGKHKHCLILGQTQRGKTNVLKVMLEHLIDDETEMIGLFDSIDRGLSHYAKESDVSYLETKEDIEQWIETAEDIFKTREAMYVEAVRQGDAQNLRFSQVVLMIDGITRFQQTIDTRIQDRLANFMKSYAHLGFSFIPGGNHSEFSKGYDSLTTEMKQIRHAILLMKKSEQNVIPLPYQRQEPEIQPGFGYVVENGKEQKVQIPLCSAERESAR