Study : PA4930 (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: PLP_C_10(3E5P) / Model_24(3E5P/C) = [3.1] Download556.5218.35MRPLVATVDLSAIRHNYALAKRCAPQRQAFAVVKANAYGHGAREVVTALHDDADGFAVACLEEAAEVRALHASARILLLEGCFEASEYALAGQLRLDLVIQGAEQGEAFLAAGLDIPLNVWLKLDSGMHRLGFDPAALRAWHARLRSHPGVRELNLISHFACADERNHPLTEQQLESFLGLLDLDFDQRSLANSAAVLTIPAAHMDWLRPGIMLYGSTPLADLSAAELGLKPAMSLGAQLISLREVAVGESVGYGATWIAERPARIGTVSCGYADGYPRTAPAGTPVLVGGRRAILAGRVSMDMLAVDLSDLPEARVGDPVELWGAGLSVDEVARACGTLGYELLSKVTARVPRRYSH
Complex: PLP_B_4(1XFC) / Model_46(1XFC/B) = [3.4] Download644.4222.96MRPLVATVDLSAIRHNYALAKRCAPQRQAFAVVKANAYGHGAREVVTALHDDADGFAVACLEEAAEVRALHASARILLLEGCFEASEYALAGQLRLDLVIQGAEQGEAFLAAGLDIPLNVWLKLDSGMHRLGFDPAALRAWHARLRSHPGVRELNLISHFACADERNHPLTEQQLESFLGLLDLDFDQRSLANSAAVLTIPAAHMDWLRPGIMLYGSTPLADLSAAELGLKPAMSLGAQLISLREVAVGESVGYGATWIAERPARIGTVSCGYADGYPRTAPAGTPVLVGGRRAILAGRVSMDMLAVDLSDLPEARVGDPVELWGAGLSVDEVARACGTLGYELLSKVTARVPRRYSH
Complex: PLP_A_3(1XFC) / Model_56(1XFC/A) = [3.6] Download586.5124.27MRPLVATVDLSAIRHNYALAKRCAPQRQAFAVVKANAYGHGAREVVTALHDDADGFAVACLEEAAEVRALHASARILLLEGCFEASEYALAGQLRLDLVIQGAEQGEAFLAAGLDIPLNVWLKLDSGMHRLGFDPAALRAWHARLRSHPGVRELNLISHFACADERNHPLTEQQLESFLGLLDLDFDQRSLANSAAVLTIPAAHMDWLRPGIMLYGSTPLADLSAAELGLKPAMSLGAQLISLREVAVGESVGYGATWIAERPARIGTVSCGYADGYPRTAPAGTPVLVGGRRAILAGRVSMDMLAVDLSDLPEARVGDPVELWGAGLSVDEVARACGTLGYELLSKVTARVPRRYSH
Complex: PLP_A_3(1XFC) / Model_10(1XFC/A) = [3.7] Download646.4824.68MRPLVATVDLSAIRHNYALAKRCAPQRQAFAVVKANAYGHGAREVVTALHDDADGFAVACLEEAAEVRALHASARILLLEGCFEASEYALAGQLRLDLVIQGAEQGEAFLAAGLDIPLNVWLKLDSGMHRLGFDPAALRAWHARLRSHPGVRELNLISHFACADERNHPLTEQQLESFLGLLDLDFDQRSLANSAAVLTIPAAHMDWLRPGIMLYGSTPLADLSAAELGLKPAMSLGAQLISLREVAVGESVGYGATWIAERPARIGTVSCGYADGYPRTAPAGTPVLVGGRRAILAGRVSMDMLAVDLSDLPEARVGDPVELWGAGLSVDEVARACGTLGYELLSKVTARVPRRYSH
Complex: PLP_B_7(3E5P) / Model_25(3E5P/B) = [3.7] Download581.9121.15MRPLVATVDLSAIRHNYALAKRCAPQRQAFAVVKANAYGHGAREVVTALHDDADGFAVACLEEAAEVRALHASARILLLEGCFEASEYALAGQLRLDLVIQGAEQGEAFLAAGLDIPLNVWLKLDSGMHRLGFDPAALRAWHARLRSHPGVRELNLISHFACADERNHPLTEQQLESFLGLLDLDFDQRSLANSAAVLTIPAAHMDWLRPGIMLYGSTPLADLSAAELGLKPAMSLGAQLISLREVAVGESVGYGATWIAERPARIGTVSCGYADGYPRTAPAGTPVLVGGRRAILAGRVSMDMLAVDLSDLPEARVGDPVELWGAGLSVDEVARACGTLGYELLSKVTARVPRRYSH
Consensus
[pKd Mean = 3.50]
-603
(s=36)
22
(s=2)
MRPLVATVDLSAIRHNYALAKRCAPQRQAFAVVKANAYGHGAREVVTALHDDADGFAVACLEEAAEVRALHASARILLLEGCFEASEYALAGQLRLDLVIQGAEQGEAFLAAGLDIPLNVWLKLDSGMHRLGFDPAALRAWHARLRSHPGVRELNLISHFACADERNHPLTEQQLESFLGLLDLDFDQRSLANSAAVLTIPAAHMDWLRPGIMLYGSTPLADLSAAELGLKPAMSLGAQLISLREVAVGESVGYGATWIAERPARIGTVSCGYADGYPRTAPAGTPVLVGGRRAILAGRVSMDMLAVDLSDLPEARVGDPVELWGAGLSVDEVARACGTLGYELLSKVTARVPRRYSH