Study : bsu33210 (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: ADP_A_2(4JAU) / Model_4(4JAU/A) = [4.6] Download1072.3125.19MRLRWKFLFHFFGQMLIVILLLTVMLVASFFYLDARFSDAESNSGLTKATTDTLEAYLDVNEDGTWEVDNFLKKSVDKQHGWMQIIDSEGNTDYSYGVPKDVPGTYTKKELLSIYKTKKLHNYKLNYWAINIEDKSYLLLSGWKSKSEQLLTSVEKREQKIDSLAHYKSSTIDYIKRKKGAIYLLDSNGKILDSINSTKSERKTMNQLELLKYSSKPWNYKREISVKILNKDRWMVATVPNPVYVTDQEFNKSFLKVVLKAMFLVMAVLFMYIIWMTVWYMFRFGLPIFHTIRWLVNLSKGKLEEPRNREGRPVSKNKKGKIKQPYRFFGEIFESMDQLTETLRRDKRNREKIQATREEWIAGLSHDLKTPLSSIYGYSMMLESKQYDWSPEEVKEMGQVVREKSEYMSKLIEDLNLTYRLKNDALPIERKLTSLIPFFKNVIEDFKKNPFSEGYDISFVSKEEHIEFALDEAWFRRILENLLGNAVKHNGKGTEIQVILEQTKNHISLKVKDNGKGMDEETITHLFNRYYRGTNTKDSTAGTGLGLAIAKELVHLHNGTIHVNSRTNIGTVITILFKKQ
Complex: ADP_A_2(2C2A) / Model_43(2C2A/A) = [5.3] Download1064.4926.04MRLRWKFLFHFFGQMLIVILLLTVMLVASFFYLDARFSDAESNSGLTKATTDTLEAYLDVNEDGTWEVDNFLKKSVDKQHGWMQIIDSEGNTDYSYGVPKDVPGTYTKKELLSIYKTKKLHNYKLNYWAINIEDKSYLLLSGWKSKSEQLLTSVEKREQKIDSLAHYKSSTIDYIKRKKGAIYLLDSNGKILDSINSTKSERKTMNQLELLKYSSKPWNYKREISVKILNKDRWMVATVPNPVYVTDQEFNKSFLKVVLKAMFLVMAVLFMYIIWMTVWYMFRFGLPIFHTIRWLVNLSKGKLEEPRNREGRPVSKNKKGKIKQPYRFFGEIFESMDQLTETLRRDKRNREKIQATREEWIAGLSHDLKTPLSSIYGYSMMLESKQYDWSPEEVKEMGQVVREKSEYMSKLIEDLNLTYRLKNDALPIERKLTSLIPFFKNVIEDFKKNPFSEGYDISFVSKEEHIEFALDEAWFRRILENLLGNAVKHNGKGTEIQVILEQTKNHISLKVKDNGKGMDEETITHLFNRYYRGTNTKDSTAGTGLGLAIAKELVHLHNGTIHVNSRTNIGTVITILFKKQ
Complex: ADP_A_8(4JAV) / Model_7(4JAV/A) = [7.0] Download741.9723.56MRLRWKFLFHFFGQMLIVILLLTVMLVASFFYLDARFSDAESNSGLTKATTDTLEAYLDVNEDGTWEVDNFLKKSVDKQHGWMQIIDSEGNTDYSYGVPKDVPGTYTKKELLSIYKTKKLHNYKLNYWAINIEDKSYLLLSGWKSKSEQLLTSVEKREQKIDSLAHYKSSTIDYIKRKKGAIYLLDSNGKILDSINSTKSERKTMNQLELLKYSSKPWNYKREISVKILNKDRWMVATVPNPVYVTDQEFNKSFLKVVLKAMFLVMAVLFMYIIWMTVWYMFRFGLPIFHTIRWLVNLSKGKLEEPRNREGRPVSKNKKGKIKQPYRFFGEIFESMDQLTETLRRDKRNREKIQATREEWIAGLSHDLKTPLSSIYGYSMMLESKQYDWSPEEVKEMGQVVREKSEYMSKLIEDLNLTYRLKNDALPIERKLTSLIPFFKNVIEDFKKNPFSEGYDISFVSKEEHIEFALDEAWFRRILENLLGNAVKHNGKGTEIQVILEQTKNHISLKVKDNGKGMDEETITHLFNRYYRGTNTKDSTAGTGLGLAIAKELVHLHNGTIHVNSRTNIGTVITILFKKQ
Consensus
[pKd Mean = 5.63]		-959
(s=153)		24
(s=1)		MRLRWKFLFHFFGQMLIVILLLTVMLVASFFYLDARFSDAESNSGLTKATTDTLEAYLDVNEDGTWEVDNFLKKSVDKQHGWMQIIDSEGNTDYSYGVPKDVPGTYTKKELLSIYKTKKLHNYKLNYWAINIEDKSYLLLSGWKSKSEQLLTSVEKREQKIDSLAHYKSSTIDYIKRKKGAIYLLDSNGKILDSINSTKSERKTMNQLELLKYSSKPWNYKREISVKILNKDRWMVATVPNPVYVTDQEFNKSFLKVVLKAMFLVMAVLFMYIIWMTVWYMFRFGLPIFHTIRWLVNLSKGKLEEPRNREGRPVSKNKKGKIKQPYRFFGEIFESMDQLTETLRRDKRNREKIQATREEWIAGLSHDLKTPLSSIYGYSMMLESKQYDWSPEEVKEMGQVVREKSEYMSKLIEDLNLTYRLKNDALPIERKLTSLIPFFKNVIEDFKKNPFSEGYDISFVSKEEHIEFALDEAWFRRILENLLGNAVKHNGKGTEIQVILEQTKNHISLKVKDNGKGMDEETITHLFNRYYRGTNTKDSTAGTGLGLAIAKELVHLHNGTIHVNSRTNIGTVITILFKKQ