Study : PA4389 (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: NAP_B_4(4N5N) / Model_69(4N5N/B) = [3.5] Download1652.3723.25MQLKDKVIIITGGCQGLGRAMGEYLAGKGARLALVDLNRERLDEAVAACKAAGGDARAYVCNVADEEQVTHMVAQVASDFGAINGLVNNAGILRDGLTIKVKDGQLSKMSLAQWQSVIDVNLTGVFLCTREVAAKMIELKNEGAIVNISSISRAGNMGQANYSAAKAGVAADTVVWAKELARYGIRVAGVAPGFIETEMTAGMKPEALEKMTAGIPLKRMGKPVEIAHSVAYIFENDYYTGRVLELDGGLRL
Complex: CAA_D_16(3VZS) / Model_73(3VZS/D) = [4.5] Download1966.3330.28MQLKDKVIIITGGCQGLGRAMGEYLAGKGARLALVDLNRERLDEAVAACKAAGGDARAYVCNVADEEQVTHMVAQVASDFGAINGLVNNAGILRDGLTIKVKDGQLSKMSLAQWQSVIDVNLTGVFLCTREVAAKMIELKNEGAIVNISSISRAGNMGQANYSAAKAGVAADTVVWAKELARYGIRVAGVAPGFIETEMTAGMKPEALEKMTAGIPLKRMGKPVEIAHSVAYIFENDYYTGRVLELDGGLRL
Complex: NAP_A_3(4N5N) / Model_70(4N5N/A) = [4.6] Download1526.9024.26MQLKDKVIIITGGCQGLGRAMGEYLAGKGARLALVDLNRERLDEAVAACKAAGGDARAYVCNVADEEQVTHMVAQVASDFGAINGLVNNAGILRDGLTIKVKDGQLSKMSLAQWQSVIDVNLTGVFLCTREVAAKMIELKNEGAIVNISSISRAGNMGQANYSAAKAGVAADTVVWAKELARYGIRVAGVAPGFIETEMTAGMKPEALEKMTAGIPLKRMGKPVEIAHSVAYIFENDYYTGRVLELDGGLRL
Complex: CAA_B_7(4NBU) / Model_23(4NBU/B) = [5.4] Download1901.6136.83MQLKDKVIIITGGCQGLGRAMGEYLAGKGARLALVDLNRERLDEAVAACKAAGGDARAYVCNVADEEQVTHMVAQVASDFGAINGLVNNAGILRDGLTIKVKDGQLSKMSLAQWQSVIDVNLTGVFLCTREVAAKMIELKNEGAIVNISSISRAGNMGQANYSAAKAGVAADTVVWAKELARYGIRVAGVAPGFIETEMTAGMKPEALEKMTAGIPLKRMGKPVEIAHSVAYIFENDYYTGRVLELDGGLRL
Complex: NAP_A_6(3VZS) / Model_76(3VZS/A) = [7.5] Download1525.0523.58MQLKDKVIIITGGCQGLGRAMGEYLAGKGARLALVDLNRERLDEAVAACKAAGGDARAYVCNVADEEQVTHMVAQVASDFGAINGLVNNAGILRDGLTIKVKDGQLSKMSLAQWQSVIDVNLTGVFLCTREVAAKMIELKNEGAIVNISSISRAGNMGQANYSAAKAGVAADTVVWAKELARYGIRVAGVAPGFIETEMTAGMKPEALEKMTAGIPLKRMGKPVEIAHSVAYIFENDYYTGRVLELDGGLRL
Consensus
[pKd Mean = 5.10]
-1714
(s=186)
27
(s=5)
MQLKDKVIIITGGCQGLGRAMGEYLAGKGARLALVDLNRERLDEAVAACKAAGGDARAYVCNVADEEQVTHMVAQVASDFGAINGLVNNAGILRDGLTIKVKDGQLSKMSLAQWQSVIDVNLTGVFLCTREVAAKMIELKNEGAIVNISSISRAGNMGQANYSAAKAGVAADTVVWAKELARYGIRVAGVAPGFIETEMTAGMKPEALEKMTAGIPLKRMGKPVEIAHSVAYIFENDYYTGRVLELDGGLRL