Study : S2YZI8_9CORY (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C8_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 C8_S1
Complex: ATP_A_3(4WZY) / Model_6(4WZY/A) = [3.5] Download1286.6022.78MIDTDSLKNARFYATKTEPITDVDIVAEAPLERPELIKGKDAPGILTFARVHREGGSDLYQLVVDKQGRDILGEEETARAAGKQLSNGYAVGSGVLHKLTDPALPPVETVRAVGEQSNTSWIYNDRVIVKYFRRLTPTPNPEIELLEELTAAGCTHSAPLRGWTSVDIEGHTYVTAMLQDLVPGTDGYDYVTGTPDAFDATALGEAIRDVHTVLASTCETGTLAPGALATNLDRRLTGLVGRAPQLKEYEEKIRALYSTLAETSVPTQRIHGDLHLGQTLVDGDSWALIDFEGEPAASLEERRRPDSPLRDVAGMIRSFGYAAAASGQDQSWADARTAELIAGYGEADEAILRAYIADKCAYEVVYELENRPHMVHVPLDALASLV
Complex: ACP_A_2(4U98) / Model_19(4U98/A) = [4.6] Download1647.1316.44MIDTDSLKNARFYATKTEPITDVDIVAEAPLERPELIKGKDAPGILTFARVHREGGSDLYQLVVDKQGRDILGEEETARAAGKQLSNGYAVGSGVLHKLTDPALPPVETVRAVGEQSNTSWIYNDRVIVKYFRRLTPTPNPEIELLEELTAAGCTHSAPLRGWTSVDIEGHTYVTAMLQDLVPGTDGYDYVTGTPDAFDATALGEAIRDVHTVLASTCETGTLAPGALATNLDRRLTGLVGRAPQLKEYEEKIRALYSTLAETSVPTQRIHGDLHLGQTLVDGDSWALIDFEGEPAASLEERRRPDSPLRDVAGMIRSFGYAAAASGQDQSWADARTAELIAGYGEADEAILRAYIADKCAYEVVYELENRPHMVHVPLDALASLV
Complex: ACP_A_2(4U98) / Model_5(4U98/A) = [4.7] Download1929.0325.81MIDTDSLKNARFYATKTEPITDVDIVAEAPLERPELIKGKDAPGILTFARVHREGGSDLYQLVVDKQGRDILGEEETARAAGKQLSNGYAVGSGVLHKLTDPALPPVETVRAVGEQSNTSWIYNDRVIVKYFRRLTPTPNPEIELLEELTAAGCTHSAPLRGWTSVDIEGHTYVTAMLQDLVPGTDGYDYVTGTPDAFDATALGEAIRDVHTVLASTCETGTLAPGALATNLDRRLTGLVGRAPQLKEYEEKIRALYSTLAETSVPTQRIHGDLHLGQTLVDGDSWALIDFEGEPAASLEERRRPDSPLRDVAGMIRSFGYAAAASGQDQSWADARTAELIAGYGEADEAILRAYIADKCAYEVVYELENRPHMVHVPLDALASLV
Complex: MAL_B_6(4O7P) / Model_14(4O7P/B) = [5.1] Download830.0013.83MIDTDSLKNARFYATKTEPITDVDIVAEAPLERPELIKGKDAPGILTFARVHREGGSDLYQLVVDKQGRDILGEEETARAAGKQLSNGYAVGSGVLHKLTDPALPPVETVRAVGEQSNTSWIYNDRVIVKYFRRLTPTPNPEIELLEELTAAGCTHSAPLRGWTSVDIEGHTYVTAMLQDLVPGTDGYDYVTGTPDAFDATALGEAIRDVHTVLASTCETGTLAPGALATNLDRRLTGLVGRAPQLKEYEEKIRALYSTLAETSVPTQRIHGDLHLGQTLVDGDSWALIDFEGEPAASLEERRRPDSPLRDVAGMIRSFGYAAAASGQDQSWADARTAELIAGYGEADEAILRAYIADKCAYEVVYELENRPHMVHVPLDALASLV
Complex: MAL_B_6(4O7P) / Model_18(4O7P/B) = [5.2] Download889.2321.48MIDTDSLKNARFYATKTEPITDVDIVAEAPLERPELIKGKDAPGILTFARVHREGGSDLYQLVVDKQGRDILGEEETARAAGKQLSNGYAVGSGVLHKLTDPALPPVETVRAVGEQSNTSWIYNDRVIVKYFRRLTPTPNPEIELLEELTAAGCTHSAPLRGWTSVDIEGHTYVTAMLQDLVPGTDGYDYVTGTPDAFDATALGEAIRDVHTVLASTCETGTLAPGALATNLDRRLTGLVGRAPQLKEYEEKIRALYSTLAETSVPTQRIHGDLHLGQTLVDGDSWALIDFEGEPAASLEERRRPDSPLRDVAGMIRSFGYAAAASGQDQSWADARTAELIAGYGEADEAILRAYIADKCAYEVVYELENRPHMVHVPLDALASLV
Consensus
[pKd Mean = 4.62]
-1316
(s=425)
20
(s=4)
MIDTDSLKNARFYATKTEPITDVDIVAEAPLERPELIKGKDAPGILTFARVHREGGSDLYQLVVDKQGRDILGEEETARAAGKQLSNGYAVGSGVLHKLTDPALPPVETVRAVGEQSNTSWIYNDRVIVKYFRRLTPTPNPEIELLEELTAAGCTHSAPLRGWTSVDIEGHTYVTAMLQDLVPGTDGYDYVTGTPDAFDATALGEAIRDVHTVLASTCETGTLAPGALATNLDRRLTGLVGRAPQLKEYEEKIRALYSTLAETSVPTQRIHGDLHLGQTLVDGDSWALIDFEGEPAASLEERRRPDSPLRDVAGMIRSFGYAAAASGQDQSWADARTAELIAGYGEADEAILRAYIADKCAYEVVYELENRPHMVHVPLDALASLV