Study : bsu06610 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_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 C3_S1
Complex: NACID_C_1(2IS1) / Model_6(2IS1/A) = [3.2] Download--MNYISNQLLSGLNPVQQEAVKTTDGPLLLMAGAGSGKTRVLTHRIAYLMAEKHVAPWNILAITFTNKAAREMKERVESILGPGADDIWISTFHSMCVRILRRDIDRIGINRNFSILDTADQLSVIKGILKERNLDPKKFDPRSILGTISSAKNELTEPEEFSKVAGGYYDQVVSDVYADYQKKLLKNQSLDFDDLIMTTIKLFDRVPEVLEFYQRKFQYIHVDEYQDTNRAQYMLVKQLAERFQNLCVVGDSDQSIYRWRGADITNILSFEKDYPNASVILLEQNYRSTKRILRAANEVIKNNSNRKPKNLWTENDEGIKISYYRGDNEFGEGQFVAGKIHQLHSTGKRKLSDIAILYRTNAQSRVIEETLLKAGLNYNIVGGTKFYDRKEIKDILAYLRLVSNPDDDISFTRIVNVPKRGVGATSLEKIASYAAINGLSFFQAIQQVDFIGVSAKAANALDSFRQMIENLTNMQDYLSITELTEEILDKTEYREMLKAEKSIEAQSRLENIDEFLSVTKNFEQKSEDKTLVAFLTDLALIADIDQLDQKEEESGGKDAITLMTLHAAKGLEFPVVFLMGLEEGVFPHSRSLMEEAEMEEERRLAYVGITRAEQELYLTNAKMRTLFGRTNMNPESRFIAEIPDDLLENLNEKKETRATSARKMQPRRGPVSRPVSYASKTGGDTLNWAVGDKAGHKKWGTGTVVSVKGEGEGTELDIAFPSPVGVKRLLAAFAPIEKQ
Complex: NACID_D_2(2PJR) / Model_31(2PJR/G) = [3.2] Download--MNYISNQLLSGLNPVQQEAVKTTDGPLLLMAGAGSGKTRVLTHRIAYLMAEKHVAPWNILAITFTNKAAREMKERVESILGPGADDIWISTFHSMCVRILRRDIDRIGINRNFSILDTADQLSVIKGILKERNLDPKKFDPRSILGTISSAKNELTEPEEFSKVAGGYYDQVVSDVYADYQKKLLKNQSLDFDDLIMTTIKLFDRVPEVLEFYQRKFQYIHVDEYQDTNRAQYMLVKQLAERFQNLCVVGDSDQSIYRWRGADITNILSFEKDYPNASVILLEQNYRSTKRILRAANEVIKNNSNRKPKNLWTENDEGIKISYYRGDNEFGEGQFVAGKIHQLHSTGKRKLSDIAILYRTNAQSRVIEETLLKAGLNYNIVGGTKFYDRKEIKDILAYLRLVSNPDDDISFTRIVNVPKRGVGATSLEKIASYAAINGLSFFQAIQQVDFIGVSAKAANALDSFRQMIENLTNMQDYLSITELTEEILDKTEYREMLKAEKSIEAQSRLENIDEFLSVTKNFEQKSEDKTLVAFLTDLALIADIDQLDQKEEESGGKDAITLMTLHAAKGLEFPVVFLMGLEEGVFPHSRSLMEEAEMEEERRLAYVGITRAEQELYLTNAKMRTLFGRTNMNPESRFIAEIPDDLLENLNEKKETRATSARKMQPRRGPVSRPVSYASKTGGDTLNWAVGDKAGHKKWGTGTVVSVKGEGEGTELDIAFPSPVGVKRLLAAFAPIEKQ
Complex: CHAIN_Y_4(4C2U) / Model_27(4C2U/D) = [4.1] Download--MNYISNQLLSGLNPVQQEAVKTTDGPLLLMAGAGSGKTRVLTHRIAYLMAEKHVAPWNILAITFTNKAAREMKERVESILGPGADDIWISTFHSMCVRILRRDIDRIGINRNFSILDTADQLSVIKGILKERNLDPKKFDPRSILGTISSAKNELTEPEEFSKVAGGYYDQVVSDVYADYQKKLLKNQSLDFDDLIMTTIKLFDRVPEVLEFYQRKFQYIHVDEYQDTNRAQYMLVKQLAERFQNLCVVGDSDQSIYRWRGADITNILSFEKDYPNASVILLEQNYRSTKRILRAANEVIKNNSNRKPKNLWTENDEGIKISYYRGDNEFGEGQFVAGKIHQLHSTGKRKLSDIAILYRTNAQSRVIEETLLKAGLNYNIVGGTKFYDRKEIKDILAYLRLVSNPDDDISFTRIVNVPKRGVGATSLEKIASYAAINGLSFFQAIQQVDFIGVSAKAANALDSFRQMIENLTNMQDYLSITELTEEILDKTEYREMLKAEKSIEAQSRLENIDEFLSVTKNFEQKSEDKTLVAFLTDLALIADIDQLDQKEEESGGKDAITLMTLHAAKGLEFPVVFLMGLEEGVFPHSRSLMEEAEMEEERRLAYVGITRAEQELYLTNAKMRTLFGRTNMNPESRFIAEIPDDLLENLNEKKETRATSARKMQPRRGPVSRPVSYASKTGGDTLNWAVGDKAGHKKWGTGTVVSVKGEGEGTELDIAFPSPVGVKRLLAAFAPIEKQ
Complex: NACID_C_1(2PJR) / Model_32(2PJR/B) = [4.1] Download--MNYISNQLLSGLNPVQQEAVKTTDGPLLLMAGAGSGKTRVLTHRIAYLMAEKHVAPWNILAITFTNKAAREMKERVESILGPGADDIWISTFHSMCVRILRRDIDRIGINRNFSILDTADQLSVIKGILKERNLDPKKFDPRSILGTISSAKNELTEPEEFSKVAGGYYDQVVSDVYADYQKKLLKNQSLDFDDLIMTTIKLFDRVPEVLEFYQRKFQYIHVDEYQDTNRAQYMLVKQLAERFQNLCVVGDSDQSIYRWRGADITNILSFEKDYPNASVILLEQNYRSTKRILRAANEVIKNNSNRKPKNLWTENDEGIKISYYRGDNEFGEGQFVAGKIHQLHSTGKRKLSDIAILYRTNAQSRVIEETLLKAGLNYNIVGGTKFYDRKEIKDILAYLRLVSNPDDDISFTRIVNVPKRGVGATSLEKIASYAAINGLSFFQAIQQVDFIGVSAKAANALDSFRQMIENLTNMQDYLSITELTEEILDKTEYREMLKAEKSIEAQSRLENIDEFLSVTKNFEQKSEDKTLVAFLTDLALIADIDQLDQKEEESGGKDAITLMTLHAAKGLEFPVVFLMGLEEGVFPHSRSLMEEAEMEEERRLAYVGITRAEQELYLTNAKMRTLFGRTNMNPESRFIAEIPDDLLENLNEKKETRATSARKMQPRRGPVSRPVSYASKTGGDTLNWAVGDKAGHKKWGTGTVVSVKGEGEGTELDIAFPSPVGVKRLLAAFAPIEKQ
Complex: CHAIN_X_3(4C2U) / Model_9(4C2U/A) = [4.9] Download--MNYISNQLLSGLNPVQQEAVKTTDGPLLLMAGAGSGKTRVLTHRIAYLMAEKHVAPWNILAITFTNKAAREMKERVESILGPGADDIWISTFHSMCVRILRRDIDRIGINRNFSILDTADQLSVIKGILKERNLDPKKFDPRSILGTISSAKNELTEPEEFSKVAGGYYDQVVSDVYADYQKKLLKNQSLDFDDLIMTTIKLFDRVPEVLEFYQRKFQYIHVDEYQDTNRAQYMLVKQLAERFQNLCVVGDSDQSIYRWRGADITNILSFEKDYPNASVILLEQNYRSTKRILRAANEVIKNNSNRKPKNLWTENDEGIKISYYRGDNEFGEGQFVAGKIHQLHSTGKRKLSDIAILYRTNAQSRVIEETLLKAGLNYNIVGGTKFYDRKEIKDILAYLRLVSNPDDDISFTRIVNVPKRGVGATSLEKIASYAAINGLSFFQAIQQVDFIGVSAKAANALDSFRQMIENLTNMQDYLSITELTEEILDKTEYREMLKAEKSIEAQSRLENIDEFLSVTKNFEQKSEDKTLVAFLTDLALIADIDQLDQKEEESGGKDAITLMTLHAAKGLEFPVVFLMGLEEGVFPHSRSLMEEAEMEEERRLAYVGITRAEQELYLTNAKMRTLFGRTNMNPESRFIAEIPDDLLENLNEKKETRATSARKMQPRRGPVSRPVSYASKTGGDTLNWAVGDKAGHKKWGTGTVVSVKGEGEGTELDIAFPSPVGVKRLLAAFAPIEKQ
Consensus
[pKd Mean = 3.90]		-0
(s=0)		0
(s=0)		MNYISNQLLSGLNPVQQEAVKTTDGPLLLMAGAGSGKTRVLTHRIAYLMAEKHVAPWNILAITFTNKAAREMKERVESILGPGADDIWISTFHSMCVRILRRDIDRIGINRNFSILDTADQLSVIKGILKERNLDPKKFDPRSILGTISSAKNELTEPEEFSKVAGGYYDQVVSDVYADYQKKLLKNQSLDFDDLIMTTIKLFDRVPEVLEFYQRKFQYIHVDEYQDTNRAQYMLVKQLAERFQNLCVVGDSDQSIYRWRGADITNILSFEKDYPNASVILLEQNYRSTKRILRAANEVIKNNSNRKPKNLWTENDEGIKISYYRGDNEFGEGQFVAGKIHQLHSTGKRKLSDIAILYRTNAQSRVIEETLLKAGLNYNIVGGTKFYDRKEIKDILAYLRLVSNPDDDISFTRIVNVPKRGVGATSLEKIASYAAINGLSFFQAIQQVDFIGVSAKAANALDSFRQMIENLTNMQDYLSITELTEEILDKTEYREMLKAEKSIEAQSRLENIDEFLSVTKNFEQKSEDKTLVAFLTDLALIADIDQLDQKEEESGGKDAITLMTLHAAKGLEFPVVFLMGLEEGVFPHSRSLMEEAEMEEERRLAYVGITRAEQELYLTNAKMRTLFGRTNMNPESRFIAEIPDDLLENLNEKKETRATSARKMQPRRGPVSRPVSYASKTGGDTLNWAVGDKAGHKKWGTGTVVSVKGEGEGTELDIAFPSPVGVKRLLAAFAPIEKQ