Study : PA3019 (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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_A_4(1YQT) / Model_9(1YQT/A) = [5.4] Download840.1920.19MTLLKFTDVSLAFGTTPLLDKVSWQIGRGERVCVIGRNGTGKSSLFKVVKGEQQADDGEVWRAPALKIGELPQELPRADERIVFDVVAEGLAEVGKLLAEYHHLSLNIHTDDDLARLSRVQQELEARDGWRLQQLVDSTLSRLQLPADKTLAELSGGWRRRVLLAQALVAEPDLLLLDEPTNHLDIGAIAWLEEALLGFNGAVLFITHDRAFLQSLATRILELDRGHLIDWNGDYASFLVHKEQQLAAEEAANALFDKRLAQEEVWIRQGIKARRTRNEGRVRALKEMRRERAERRERQGKASFQLESADKSGKQVIVVEHVSFAHPGGQPLVRDFSMVLQRGDRIGLLGANGTGKTTLLKLLLGDLQPTSGKIEVGTKLEVAYFDQLRHQLEPEQTVIDNISEGREFITIDGQNRHVLSYLGDFLFSPQRARTPVKALSGGERARLLLAKLFSKPANLLVLDEPTNDLDVETLELLEEVLLGFQGTVLMVSHDRAFLDNVVTSTLVFEGEGKVREFVGGYQDWLRQGGTPRLLGVSESKSGKAELNTALAPAAEPAPAAAAPSEAPAKKKLSYKLQRELEALPGQIDAVEAELAGVQETIAQQDFYLRPQDEQRETLARLDALQQELDALLERWAELED
Complex: ADP_A_6(3BK7) / Model_7(3BK7/A) = [6.1] Download998.7817.31MTLLKFTDVSLAFGTTPLLDKVSWQIGRGERVCVIGRNGTGKSSLFKVVKGEQQADDGEVWRAPALKIGELPQELPRADERIVFDVVAEGLAEVGKLLAEYHHLSLNIHTDDDLARLSRVQQELEARDGWRLQQLVDSTLSRLQLPADKTLAELSGGWRRRVLLAQALVAEPDLLLLDEPTNHLDIGAIAWLEEALLGFNGAVLFITHDRAFLQSLATRILELDRGHLIDWNGDYASFLVHKEQQLAAEEAANALFDKRLAQEEVWIRQGIKARRTRNEGRVRALKEMRRERAERRERQGKASFQLESADKSGKQVIVVEHVSFAHPGGQPLVRDFSMVLQRGDRIGLLGANGTGKTTLLKLLLGDLQPTSGKIEVGTKLEVAYFDQLRHQLEPEQTVIDNISEGREFITIDGQNRHVLSYLGDFLFSPQRARTPVKALSGGERARLLLAKLFSKPANLLVLDEPTNDLDVETLELLEEVLLGFQGTVLMVSHDRAFLDNVVTSTLVFEGEGKVREFVGGYQDWLRQGGTPRLLGVSESKSGKAELNTALAPAAEPAPAAAAPSEAPAKKKLSYKLQRELEALPGQIDAVEAELAGVQETIAQQDFYLRPQDEQRETLARLDALQQELDALLERWAELED
Consensus
[pKd Mean = 5.75]
-919
(s=79)
18
(s=1)
MTLLKFTDVSLAFGTTPLLDKVSWQIGRGERVCVIGRNGTGKSSLFKVVKGEQQADDGEVWRAPALKIGELPQELPRADERIVFDVVAEGLAEVGKLLAEYHHLSLNIHTDDDLARLSRVQQELEARDGWRLQQLVDSTLSRLQLPADKTLAELSGGWRRRVLLAQALVAEPDLLLLDEPTNHLDIGAIAWLEEALLGFNGAVLFITHDRAFLQSLATRILELDRGHLIDWNGDYASFLVHKEQQLAAEEAANALFDKRLAQEEVWIRQGIKARRTRNEGRVRALKEMRRERAERRERQGKASFQLESADKSGKQVIVVEHVSFAHPGGQPLVRDFSMVLQRGDRIGLLGANGTGKTTLLKLLLGDLQPTSGKIEVGTKLEVAYFDQLRHQLEPEQTVIDNISEGREFITIDGQNRHVLSYLGDFLFSPQRARTPVKALSGGERARLLLAKLFSKPANLLVLDEPTNDLDVETLELLEEVLLGFQGTVLMVSHDRAFLDNVVTSTLVFEGEGKVREFVGGYQDWLRQGGTPRLLGVSESKSGKAELNTALAPAAEPAPAAAAPSEAPAKKKLSYKLQRELEALPGQIDAVEAELAGVQETIAQQDFYLRPQDEQRETLARLDALQQELDALLERWAELED