Study : bsu16430 (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: ACP_A_3(4XIV) / Model_28(4XIV/A) = [3.8] Download1444.4015.04MDMNQYLDVFIDESKEHLQTCNEKLLLLEKDPTDLQLVHDIFRAAHTLKGMSATMGYTDLAHLTHLLENVLDAIRNGDMEVTSDWLDILFEALDHLETMVQSIIDGGDGKRDISEVSAKLDVNGAHAESAASAEPAEAQSSASDWEYDEFERTVIQEAEEQGFKRYEIKISLNENCMLKAVRVYMVFEKLNEVGEVAKTIPSAEVLETEDFGTDFQVCFLTHQSAEDIEQLINGVSEIEHVEVIQGAPLTSAEKPEESKQEDSPAAAVPAKQEKQKQPAKNDEQAKHSAGGSKTIRVNIDRLDSLMNLFEELVIDRGRLEQIAKELEHNELTETVERMTRISGDLQSIILNMRMVPVETVFNRFPRMIRQLQKELNKKIELSIIGAETELDRTVIDEIGDPLVHLIRNSIDHGIEAPETRLQKGKPESGKVVLKAYHSGNHVFIEVEDDGAGLNRKKILEKALERGVITEKEAETLEDNQIYELIFAPGFSTADQISDISGRGVGLDVVKNKLESLGGSVSVKSAEGQGSLFSIQLPLTLSIISVLLIKLEEETFAIPISSIIETAVIDRKDILQTHDREVIDFRGHIVPVVYLKEEFKIEDTRKDAEQLHIIVVKKGDKPTAFVVDSFIGQQEVVLKSLGDYLTNVFAISGATILGDGEVALIIDCNALII
Complex: ACP_A_3(4XIV) / Model_6(4XIV/A) = [3.8] Download1566.6815.04MDMNQYLDVFIDESKEHLQTCNEKLLLLEKDPTDLQLVHDIFRAAHTLKGMSATMGYTDLAHLTHLLENVLDAIRNGDMEVTSDWLDILFEALDHLETMVQSIIDGGDGKRDISEVSAKLDVNGAHAESAASAEPAEAQSSASDWEYDEFERTVIQEAEEQGFKRYEIKISLNENCMLKAVRVYMVFEKLNEVGEVAKTIPSAEVLETEDFGTDFQVCFLTHQSAEDIEQLINGVSEIEHVEVIQGAPLTSAEKPEESKQEDSPAAAVPAKQEKQKQPAKNDEQAKHSAGGSKTIRVNIDRLDSLMNLFEELVIDRGRLEQIAKELEHNELTETVERMTRISGDLQSIILNMRMVPVETVFNRFPRMIRQLQKELNKKIELSIIGAETELDRTVIDEIGDPLVHLIRNSIDHGIEAPETRLQKGKPESGKVVLKAYHSGNHVFIEVEDDGAGLNRKKILEKALERGVITEKEAETLEDNQIYELIFAPGFSTADQISDISGRGVGLDVVKNKLESLGGSVSVKSAEGQGSLFSIQLPLTLSIISVLLIKLEEETFAIPISSIIETAVIDRKDILQTHDREVIDFRGHIVPVVYLKEEFKIEDTRKDAEQLHIIVVKKGDKPTAFVVDSFIGQQEVVLKSLGDYLTNVFAISGATILGDGEVALIIDCNALII
Complex: 128_D_4(1I5D) / Model_7(1I5D/A) = [4.5] Download1790.5717.27MDMNQYLDVFIDESKEHLQTCNEKLLLLEKDPTDLQLVHDIFRAAHTLKGMSATMGYTDLAHLTHLLENVLDAIRNGDMEVTSDWLDILFEALDHLETMVQSIIDGGDGKRDISEVSAKLDVNGAHAESAASAEPAEAQSSASDWEYDEFERTVIQEAEEQGFKRYEIKISLNENCMLKAVRVYMVFEKLNEVGEVAKTIPSAEVLETEDFGTDFQVCFLTHQSAEDIEQLINGVSEIEHVEVIQGAPLTSAEKPEESKQEDSPAAAVPAKQEKQKQPAKNDEQAKHSAGGSKTIRVNIDRLDSLMNLFEELVIDRGRLEQIAKELEHNELTETVERMTRISGDLQSIILNMRMVPVETVFNRFPRMIRQLQKELNKKIELSIIGAETELDRTVIDEIGDPLVHLIRNSIDHGIEAPETRLQKGKPESGKVVLKAYHSGNHVFIEVEDDGAGLNRKKILEKALERGVITEKEAETLEDNQIYELIFAPGFSTADQISDISGRGVGLDVVKNKLESLGGSVSVKSAEGQGSLFSIQLPLTLSIISVLLIKLEEETFAIPISSIIETAVIDRKDILQTHDREVIDFRGHIVPVVYLKEEFKIEDTRKDAEQLHIIVVKKGDKPTAFVVDSFIGQQEVVLKSLGDYLTNVFAISGATILGDGEVALIIDCNALII
Complex: ADP_B_6(1I59) / Model_25(1I59/B) = [4.7] Download1242.8517.00MDMNQYLDVFIDESKEHLQTCNEKLLLLEKDPTDLQLVHDIFRAAHTLKGMSATMGYTDLAHLTHLLENVLDAIRNGDMEVTSDWLDILFEALDHLETMVQSIIDGGDGKRDISEVSAKLDVNGAHAESAASAEPAEAQSSASDWEYDEFERTVIQEAEEQGFKRYEIKISLNENCMLKAVRVYMVFEKLNEVGEVAKTIPSAEVLETEDFGTDFQVCFLTHQSAEDIEQLINGVSEIEHVEVIQGAPLTSAEKPEESKQEDSPAAAVPAKQEKQKQPAKNDEQAKHSAGGSKTIRVNIDRLDSLMNLFEELVIDRGRLEQIAKELEHNELTETVERMTRISGDLQSIILNMRMVPVETVFNRFPRMIRQLQKELNKKIELSIIGAETELDRTVIDEIGDPLVHLIRNSIDHGIEAPETRLQKGKPESGKVVLKAYHSGNHVFIEVEDDGAGLNRKKILEKALERGVITEKEAETLEDNQIYELIFAPGFSTADQISDISGRGVGLDVVKNKLESLGGSVSVKSAEGQGSLFSIQLPLTLSIISVLLIKLEEETFAIPISSIIETAVIDRKDILQTHDREVIDFRGHIVPVVYLKEEFKIEDTRKDAEQLHIIVVKKGDKPTAFVVDSFIGQQEVVLKSLGDYLTNVFAISGATILGDGEVALIIDCNALII
Complex: ADP_B_7(1I58) / Model_26(1I58/B) = [5.0] Download1130.2812.88MDMNQYLDVFIDESKEHLQTCNEKLLLLEKDPTDLQLVHDIFRAAHTLKGMSATMGYTDLAHLTHLLENVLDAIRNGDMEVTSDWLDILFEALDHLETMVQSIIDGGDGKRDISEVSAKLDVNGAHAESAASAEPAEAQSSASDWEYDEFERTVIQEAEEQGFKRYEIKISLNENCMLKAVRVYMVFEKLNEVGEVAKTIPSAEVLETEDFGTDFQVCFLTHQSAEDIEQLINGVSEIEHVEVIQGAPLTSAEKPEESKQEDSPAAAVPAKQEKQKQPAKNDEQAKHSAGGSKTIRVNIDRLDSLMNLFEELVIDRGRLEQIAKELEHNELTETVERMTRISGDLQSIILNMRMVPVETVFNRFPRMIRQLQKELNKKIELSIIGAETELDRTVIDEIGDPLVHLIRNSIDHGIEAPETRLQKGKPESGKVVLKAYHSGNHVFIEVEDDGAGLNRKKILEKALERGVITEKEAETLEDNQIYELIFAPGFSTADQISDISGRGVGLDVVKNKLESLGGSVSVKSAEGQGSLFSIQLPLTLSIISVLLIKLEEETFAIPISSIIETAVIDRKDILQTHDREVIDFRGHIVPVVYLKEEFKIEDTRKDAEQLHIIVVKKGDKPTAFVVDSFIGQQEVVLKSLGDYLTNVFAISGATILGDGEVALIIDCNALII
Consensus
[pKd Mean = 4.36]		-1434
(s=233)		15
(s=1)		MDMNQYLDVFIDESKEHLQTCNEKLLLLEKDPTDLQLVHDIFRAAHTLKGMSATMGYTDLAHLTHLLENVLDAIRNGDMEVTSDWLDILFEALDHLETMVQSIIDGGDGKRDISEVSAKLDVNGAHAESAASAEPAEAQSSASDWEYDEFERTVIQEAEEQGFKRYEIKISLNENCMLKAVRVYMVFEKLNEVGEVAKTIPSAEVLETEDFGTDFQVCFLTHQSAEDIEQLINGVSEIEHVEVIQGAPLTSAEKPEESKQEDSPAAAVPAKQEKQKQPAKNDEQAKHSAGGSKTIRVNIDRLDSLMNLFEELVIDRGRLEQIAKELEHNELTETVERMTRISGDLQSIILNMRMVPVETVFNRFPRMIRQLQKELNKKIELSIIGAETELDRTVIDEIGDPLVHLIRNSIDHGIEAPETRLQKGKPESGKVVLKAYHSGNHVFIEVEDDGAGLNRKKILEKALERGVITEKEAETLEDNQIYELIFAPGFSTADQISDISGRGVGLDVVKNKLESLGGSVSVKSAEGQGSLFSIQLPLTLSIISVLLIKLEEETFAIPISSIIETAVIDRKDILQTHDREVIDFRGHIVPVVYLKEEFKIEDTRKDAEQLHIIVVKKGDKPTAFVVDSFIGQQEVVLKSLGDYLTNVFAISGATILGDGEVALIIDCNALII