Study : PA3636 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_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 C3_S1
Complex: PAI_C_2(1G7V) / Model_122(1G7V/A) = [3.1] Download1375.2118.00MAQKIVRVGDIQIGNDLPFVLFGGMNVLESRDLAMQVCEEYVRVTEKLGIPYVFKASFDKANRSSIHSFRGPGLEEGMKIFEEIKKTFKVPVITDVHEPFQAQPVAEVCDIIQLPAFLSRQTDLVVAMARTNAVINIKKAQFLAPQEMKHILTKCEEAGNDRLILCERGSSFGYNNLVVDMLGFGIMKQFEYPVFFDVTHALQMPGGRADSAGGRRAQVTDLAKAGLSQKLAGLFLEAHPDPEHAKCDGPCALRLNKLEAFLSQLKQLDELIKSFPAIETA
Complex: PAI_C_2(1G7V) / Model_4(1G7V/A) = [3.1] Download1283.4218.00MAQKIVRVGDIQIGNDLPFVLFGGMNVLESRDLAMQVCEEYVRVTEKLGIPYVFKASFDKANRSSIHSFRGPGLEEGMKIFEEIKKTFKVPVITDVHEPFQAQPVAEVCDIIQLPAFLSRQTDLVVAMARTNAVINIKKAQFLAPQEMKHILTKCEEAGNDRLILCERGSSFGYNNLVVDMLGFGIMKQFEYPVFFDVTHALQMPGGRADSAGGRRAQVTDLAKAGLSQKLAGLFLEAHPDPEHAKCDGPCALRLNKLEAFLSQLKQLDELIKSFPAIETA
Complex: A5P_I_9(2EF9) / Model_84(2EF9/A) = [3.2] Download637.5614.27MAQKIVRVGDIQIGNDLPFVLFGGMNVLESRDLAMQVCEEYVRVTEKLGIPYVFKASFDKANRSSIHSFRGPGLEEGMKIFEEIKKTFKVPVITDVHEPFQAQPVAEVCDIIQLPAFLSRQTDLVVAMARTNAVINIKKAQFLAPQEMKHILTKCEEAGNDRLILCERGSSFGYNNLVVDMLGFGIMKQFEYPVFFDVTHALQMPGGRADSAGGRRAQVTDLAKAGLSQKLAGLFLEAHPDPEHAKCDGPCALRLNKLEAFLSQLKQLDELIKSFPAIETA
Complex: PEP_D_9(3FYP) / Model_62(3FYP/D) = [3.4] Download475.0715.40MAQKIVRVGDIQIGNDLPFVLFGGMNVLESRDLAMQVCEEYVRVTEKLGIPYVFKASFDKANRSSIHSFRGPGLEEGMKIFEEIKKTFKVPVITDVHEPFQAQPVAEVCDIIQLPAFLSRQTDLVVAMARTNAVINIKKAQFLAPQEMKHILTKCEEAGNDRLILCERGSSFGYNNLVVDMLGFGIMKQFEYPVFFDVTHALQMPGGRADSAGGRRAQVTDLAKAGLSQKLAGLFLEAHPDPEHAKCDGPCALRLNKLEAFLSQLKQLDELIKSFPAIETA
Complex: A5P_G_7(2NXG) / Model_98(2NXG/A) = [3.6] Download550.0111.70MAQKIVRVGDIQIGNDLPFVLFGGMNVLESRDLAMQVCEEYVRVTEKLGIPYVFKASFDKANRSSIHSFRGPGLEEGMKIFEEIKKTFKVPVITDVHEPFQAQPVAEVCDIIQLPAFLSRQTDLVVAMARTNAVINIKKAQFLAPQEMKHILTKCEEAGNDRLILCERGSSFGYNNLVVDMLGFGIMKQFEYPVFFDVTHALQMPGGRADSAGGRRAQVTDLAKAGLSQKLAGLFLEAHPDPEHAKCDGPCALRLNKLEAFLSQLKQLDELIKSFPAIETA
Consensus
[pKd Mean = 3.28]
-864
(s=384)
15
(s=2)
MAQKIVRVGDIQIGNDLPFVLFGGMNVLESRDLAMQVCEEYVRVTEKLGIPYVFKASFDKANRSSIHSFRGPGLEEGMKIFEEIKKTFKVPVITDVHEPFQAQPVAEVCDIIQLPAFLSRQTDLVVAMARTNAVINIKKAQFLAPQEMKHILTKCEEAGNDRLILCERGSSFGYNNLVVDMLGFGIMKQFEYPVFFDVTHALQMPGGRADSAGGRRAQVTDLAKAGLSQKLAGLFLEAHPDPEHAKCDGPCALRLNKLEAFLSQLKQLDELIKSFPAIETA