Study : jhp_1180 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C4_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 C4_S1
Complex: CHAIN_B_2(1YC5) / Model_80(1YC5/A) = [7.7] Download--MKNLVILSGAGISAESGIKTFRDAGGLWEGHDIMEVASPYGWKKNPQKVLDFYNQRRRQLFEVYPNKAHKALAELEKHYQVNIITQNVDDLHERAGSSRILHLHGELLSVRSEKDPNLVYRWEKDLNLGDLAQDKAQLRPDIVWFGEEVPLLKEAVSLVKQVHLLIIIGTSLQVYPAASLYTHANKDALIYYIDPKAKNARLPQNVQCINENAVHAMQDLMPKLIEMASQEMLK
Complex: CHAIN_D_4(3RIY) / Model_81(3RIY/A) = [8.7] Download--MKNLVILSGAGISAESGIKTFRDAGGLWEGHDIMEVASPYGWKKNPQKVLDFYNQRRRQLFEVYPNKAHKALAELEKHYQVNIITQNVDDLHERAGSSRILHLHGELLSVRSEKDPNLVYRWEKDLNLGDLAQDKAQLRPDIVWFGEEVPLLKEAVSLVKQVHLLIIIGTSLQVYPAASLYTHANKDALIYYIDPKAKNARLPQNVQCINENAVHAMQDLMPKLIEMASQEMLK
Complex: NAD_A_5(1ICI) / Model_68(1ICI/A) = [8.8] Download1714.5020.29MKNLVILSGAGISAESGIKTFRDAGGLWEGHDIMEVASPYGWKKNPQKVLDFYNQRRRQLFEVYPNKAHKALAELEKHYQVNIITQNVDDLHERAGSSRILHLHGELLSVRSEKDPNLVYRWEKDLNLGDLAQDKAQLRPDIVWFGEEVPLLKEAVSLVKQVHLLIIIGTSLQVYPAASLYTHANKDALIYYIDPKAKNARLPQNVQCINENAVHAMQDLMPKLIEMASQEMLK
Complex: NAD_A_5(1ICI) / Model_69(1ICI/A) = [9.1] Download1724.9926.00MKNLVILSGAGISAESGIKTFRDAGGLWEGHDIMEVASPYGWKKNPQKVLDFYNQRRRQLFEVYPNKAHKALAELEKHYQVNIITQNVDDLHERAGSSRILHLHGELLSVRSEKDPNLVYRWEKDLNLGDLAQDKAQLRPDIVWFGEEVPLLKEAVSLVKQVHLLIIIGTSLQVYPAASLYTHANKDALIYYIDPKAKNARLPQNVQCINENAVHAMQDLMPKLIEMASQEMLK
Complex: APR_A_3(1M2K) / Model_78(1M2K/A) = [10.7] Download958.3323.97MKNLVILSGAGISAESGIKTFRDAGGLWEGHDIMEVASPYGWKKNPQKVLDFYNQRRRQLFEVYPNKAHKALAELEKHYQVNIITQNVDDLHERAGSSRILHLHGELLSVRSEKDPNLVYRWEKDLNLGDLAQDKAQLRPDIVWFGEEVPLLKEAVSLVKQVHLLIIIGTSLQVYPAASLYTHANKDALIYYIDPKAKNARLPQNVQCINENAVHAMQDLMPKLIEMASQEMLK
Consensus
[pKd Mean = 9.00]
-1465
(s=358)
23
(s=2)
MKNLVILSGAGISAESGIKTFRDAGGLWEGHDIMEVASPYGWKKNPQKVLDFYNQRRRQLFEVYPNKAHKALAELEKHYQVNIITQNVDDLHERAGSSRILHLHGELLSVRSEKDPNLVYRWEKDLNLGDLAQDKAQLRPDIVWFGEEVPLLKEAVSLVKQVHLLIIIGTSLQVYPAASLYTHANKDALIYYIDPKAKNARLPQNVQCINENAVHAMQDLMPKLIEMASQEMLK