Study : PA4148 (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: EDO_C_26(3RIH) / Model_89(3RIH/C) = [3.6] Download343.0027.83MHATSSDDFSLSSRVALVTGAGRGIGRGIALALARAGADVAVADLDPQVAEETAAAIRSLGRRSLALGVDVSDGDSVRAMVERVATEFGRLDVAVNNAGVISIRKVAELSLADWDRVMNVNARGVFLCCQAELPLMQAQRWGRIVNLSSIAGKVGLPDLAHYCASKFAVIGFSNALAKEVARDGVTVNALCPGIVGTGMWRGEDGLSGRWRQAGESEAQSWERHQASLLPQGEAQTVEDMGQLVVYLACAPHVTGQAIAVDGGFSL
Complex: NAD_A_3(3WYE) / Model_14(3WYE/A) = [7.0] Download1045.4624.77MHATSSDDFSLSSRVALVTGAGRGIGRGIALALARAGADVAVADLDPQVAEETAAAIRSLGRRSLALGVDVSDGDSVRAMVERVATEFGRLDVAVNNAGVISIRKVAELSLADWDRVMNVNARGVFLCCQAELPLMQAQRWGRIVNLSSIAGKVGLPDLAHYCASKFAVIGFSNALAKEVARDGVTVNALCPGIVGTGMWRGEDGLSGRWRQAGESEAQSWERHQASLLPQGEAQTVEDMGQLVVYLACAPHVTGQAIAVDGGFSL
Complex: NAD_B_4(3WYE) / Model_44(3WYE/B) = [7.6] Download1233.3123.43MHATSSDDFSLSSRVALVTGAGRGIGRGIALALARAGADVAVADLDPQVAEETAAAIRSLGRRSLALGVDVSDGDSVRAMVERVATEFGRLDVAVNNAGVISIRKVAELSLADWDRVMNVNARGVFLCCQAELPLMQAQRWGRIVNLSSIAGKVGLPDLAHYCASKFAVIGFSNALAKEVARDGVTVNALCPGIVGTGMWRGEDGLSGRWRQAGESEAQSWERHQASLLPQGEAQTVEDMGQLVVYLACAPHVTGQAIAVDGGFSL
Complex: NAI_C_8(4NBU) / Model_46(4NBU/C) = [7.7] Download1164.1827.97MHATSSDDFSLSSRVALVTGAGRGIGRGIALALARAGADVAVADLDPQVAEETAAAIRSLGRRSLALGVDVSDGDSVRAMVERVATEFGRLDVAVNNAGVISIRKVAELSLADWDRVMNVNARGVFLCCQAELPLMQAQRWGRIVNLSSIAGKVGLPDLAHYCASKFAVIGFSNALAKEVARDGVTVNALCPGIVGTGMWRGEDGLSGRWRQAGESEAQSWERHQASLLPQGEAQTVEDMGQLVVYLACAPHVTGQAIAVDGGFSL
Complex: NAI_D_9(4NBU) / Model_45(4NBU/D) = [8.0] Download1186.5026.00MHATSSDDFSLSSRVALVTGAGRGIGRGIALALARAGADVAVADLDPQVAEETAAAIRSLGRRSLALGVDVSDGDSVRAMVERVATEFGRLDVAVNNAGVISIRKVAELSLADWDRVMNVNARGVFLCCQAELPLMQAQRWGRIVNLSSIAGKVGLPDLAHYCASKFAVIGFSNALAKEVARDGVTVNALCPGIVGTGMWRGEDGLSGRWRQAGESEAQSWERHQASLLPQGEAQTVEDMGQLVVYLACAPHVTGQAIAVDGGFSL
Consensus
[pKd Mean = 6.78]
-994
(s=331)
26
(s=1)
MHATSSDDFSLSSRVALVTGAGRGIGRGIALALARAGADVAVADLDPQVAEETAAAIRSLGRRSLALGVDVSDGDSVRAMVERVATEFGRLDVAVNNAGVISIRKVAELSLADWDRVMNVNARGVFLCCQAELPLMQAQRWGRIVNLSSIAGKVGLPDLAHYCASKFAVIGFSNALAKEVARDGVTVNALCPGIVGTGMWRGEDGLSGRWRQAGESEAQSWERHQASLLPQGEAQTVEDMGQLVVYLACAPHVTGQAIAVDGGFSL