Study : A6CIE6_9BACI (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: KAN_A_3(4DFB) / Model_19(4DFB/A) = [3.1] Download1282.357.41MNQAQFEKVIEVLFPDIIIQEVTAYEKGWDNDIFIVNKEIVFRFPRSEEVASKVKDEIILLKHLAHKEPKLDIPRYKGIEMDGNLKCVKYNFMKGKSLSEIKNSRLDLHSAELLGDFLSRLHSIELSALKETNITSFHTDTYWENLYESAKTYVFPNITHSERAEIQQFYEDFSNNPIYSNVNKAVIHGDLTAANILYNKEEECVSGIIDFTDAQIADPAFDFAGLYWAYGPEFTKKLLTYYDGKDKTGIFERVQSFYGLQPIFHELIYAVKENHDVDWGSALERFQYLNSHR
Complex: ADN_A_3(4DTA) / Model_16(4DTA/A) = [3.3] Download964.3810.65MNQAQFEKVIEVLFPDIIIQEVTAYEKGWDNDIFIVNKEIVFRFPRSEEVASKVKDEIILLKHLAHKEPKLDIPRYKGIEMDGNLKCVKYNFMKGKSLSEIKNSRLDLHSAELLGDFLSRLHSIELSALKETNITSFHTDTYWENLYESAKTYVFPNITHSERAEIQQFYEDFSNNPIYSNVNKAVIHGDLTAANILYNKEEECVSGIIDFTDAQIADPAFDFAGLYWAYGPEFTKKLLTYYDGKDKTGIFERVQSFYGLQPIFHELIYAVKENHDVDWGSALERFQYLNSHR
Complex: ADP_A_5(4N57) / Model_1(4N57/A) = [3.6] Download515.5514.21MNQAQFEKVIEVLFPDIIIQEVTAYEKGWDNDIFIVNKEIVFRFPRSEEVASKVKDEIILLKHLAHKEPKLDIPRYKGIEMDGNLKCVKYNFMKGKSLSEIKNSRLDLHSAELLGDFLSRLHSIELSALKETNITSFHTDTYWENLYESAKTYVFPNITHSERAEIQQFYEDFSNNPIYSNVNKAVIHGDLTAANILYNKEEECVSGIIDFTDAQIADPAFDFAGLYWAYGPEFTKKLLTYYDGKDKTGIFERVQSFYGLQPIFHELIYAVKENHDVDWGSALERFQYLNSHR
Complex: BEZ_A_2(6EF6) / Model_62(6EF6/A) = [4.1] Download292.6825.22MNQAQFEKVIEVLFPDIIIQEVTAYEKGWDNDIFIVNKEIVFRFPRSEEVASKVKDEIILLKHLAHKEPKLDIPRYKGIEMDGNLKCVKYNFMKGKSLSEIKNSRLDLHSAELLGDFLSRLHSIELSALKETNITSFHTDTYWENLYESAKTYVFPNITHSERAEIQQFYEDFSNNPIYSNVNKAVIHGDLTAANILYNKEEECVSGIIDFTDAQIADPAFDFAGLYWAYGPEFTKKLLTYYDGKDKTGIFERVQSFYGLQPIFHELIYAVKENHDVDWGSALERFQYLNSHR
Complex: GMP_A_2(5IGI) / Model_52(5IGI/A) = [4.1] Download1283.0123.86MNQAQFEKVIEVLFPDIIIQEVTAYEKGWDNDIFIVNKEIVFRFPRSEEVASKVKDEIILLKHLAHKEPKLDIPRYKGIEMDGNLKCVKYNFMKGKSLSEIKNSRLDLHSAELLGDFLSRLHSIELSALKETNITSFHTDTYWENLYESAKTYVFPNITHSERAEIQQFYEDFSNNPIYSNVNKAVIHGDLTAANILYNKEEECVSGIIDFTDAQIADPAFDFAGLYWAYGPEFTKKLLTYYDGKDKTGIFERVQSFYGLQPIFHELIYAVKENHDVDWGSALERFQYLNSHR
Consensus
[pKd Mean = 3.64]
-867
(s=402)
16
(s=7)
MNQAQFEKVIEVLFPDIIIQEVTAYEKGWDNDIFIVNKEIVFRFPRSEEVASKVKDEIILLKHLAHKEPKLDIPRYKGIEMDGNLKCVKYNFMKGKSLSEIKNSRLDLHSAELLGDFLSRLHSIELSALKETNITSFHTDTYWENLYESAKTYVFPNITHSERAEIQQFYEDFSNNPIYSNVNKAVIHGDLTAANILYNKEEECVSGIIDFTDAQIADPAFDFAGLYWAYGPEFTKKLLTYYDGKDKTGIFERVQSFYGLQPIFHELIYAVKENHDVDWGSALERFQYLNSHR