Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

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: PUY_B_4(4TVA) / Model_20(4TVA/B) = [6.7] Download1253.0626.43MLISYKWLKELVDIDVPSQELAEKMSTTGIEVEGVESPAAGLSKIVVGEVLSCEDVPETHLHVCQVNVGEEERQIVCGAPNVRAGIKVMVALPGARIADNYKIKKGKIRGLESLGMICSLGELGISDSVVPKEFADGIQILPEDAVPGEEVFSYLDLDDEIIELSITPNRADALSMCGVAHEVAAIYDKAVNFKEFTLTETNEAAADALSVSIETDKAPYYAARILDNVTIAPSPQWLQNLLMNEGIRPINNVVDVTNYILLYFGQPMHAFDLDNFEGTDIRVREARAGEKLVTLDGEERDLDVNDLVITVADKPVALAGVMGGQATEISEKSSRVVLEAAVFNGKSIRKTSGRLNLRSESSSRFEKGINVATVNEALDAAASLIAELAGATVRKGIVSAGELDTSDVEVSSTLADVNRVLGTELSYADVEDVFRRLGFGLSGNADSFTVRVPRRRWDITIEADLFEEIARIYGYDRLPTSLPKDDGTAGELTATQKLRRQVRTIAEGAGLTEIITYTLTTPEKAVEFTAQPSNLTELMWPMTVDRSVLRQNMISGILDTVAYNVARKNKNLALYEIGKVFEQTGNPKEELPNEINSFAFALTGLVAEKDFQTAAVPVDFFYAKGILEALFTRLGLQVTYTATSEIASLHPGRTAVISLGDQVLGFLGQVHPVTAKAYDIPETYVAELNLSAIEAALQPATPFVEITKFPAVSRDVALLLKAEVTHQEVVDAIQAAGVKRLTDIKLFDVFSGEKLGLGMKSMAYSLTFQNPEDSLTDEEVARYMEKIQASLEEKVNAEVR
Complex: TYR_B_6(2AMC) / Model_17(2AMC/B) = [3.1] Download10034.3428.28MLISYKWLKELVDIDVPSQELAEKMSTTGIEVEGVESPAAGLSKIVVGEVLSCEDVPETHLHVCQVNVGEEERQIVCGAPNVRAGIKVMVALPGARIADNYKIKKGKIRGLESLGMICSLGELGISDSVVPKEFADGIQILPEDAVPGEEVFSYLDLDDEIIELSITPNRADALSMCGVAHEVAAIYDKAVNFKEFTLTETNEAAADALSVSIETDKAPYYAARILDNVTIAPSPQWLQNLLMNEGIRPINNVVDVTNYILLYFGQPMHAFDLDNFEGTDIRVREARAGEKLVTLDGEERDLDVNDLVITVADKPVALAGVMGGQATEISEKSSRVVLEAAVFNGKSIRKTSGRLNLRSESSSRFEKGINVATVNEALDAAASLIAELAGATVRKGIVSAGELDTSDVEVSSTLADVNRVLGTELSYADVEDVFRRLGFGLSGNADSFTVRVPRRRWDITIEADLFEEIARIYGYDRLPTSLPKDDGTAGELTATQKLRRQVRTIAEGAGLTEIITYTLTTPEKAVEFTAQPSNLTELMWPMTVDRSVLRQNMISGILDTVAYNVARKNKNLALYEIGKVFEQTGNPKEELPNEINSFAFALTGLVAEKDFQTAAVPVDFFYAKGILEALFTRLGLQVTYTATSEIASLHPGRTAVISLGDQVLGFLGQVHPVTAKAYDIPETYVAELNLSAIEAALQPATPFVEITKFPAVSRDVALLLKAEVTHQEVVDAIQAAGVKRLTDIKLFDVFSGEKLGLGMKSMAYSLTFQNPEDSLTDEEVARYMEKIQASLEEKVNAEVR
Consensus
[pKd Mean = 4.90]		-5643
(s=4390)		27
(s=0)		MLISYKWLKELVDIDVPSQELAEKMSTTGIEVEGVESPAAGLSKIVVGEVLSCEDVPETHLHVCQVNVGEEERQIVCGAPNVRAGIKVMVALPGARIADNYKIKKGKIRGLESLGMICSLGELGISDSVVPKEFADGIQILPEDAVPGEEVFSYLDLDDEIIELSITPNRADALSMCGVAHEVAAIYDKAVNFKEFTLTETNEAAADALSVSIETDKAPYYAARILDNVTIAPSPQWLQNLLMNEGIRPINNVVDVTNYILLYFGQPMHAFDLDNFEGTDIRVREARAGEKLVTLDGEERDLDVNDLVITVADKPVALAGVMGGQATEISEKSSRVVLEAAVFNGKSIRKTSGRLNLRSESSSRFEKGINVATVNEALDAAASLIAELAGATVRKGIVSAGELDTSDVEVSSTLADVNRVLGTELSYADVEDVFRRLGFGLSGNADSFTVRVPRRRWDITIEADLFEEIARIYGYDRLPTSLPKDDGTAGELTATQKLRRQVRTIAEGAGLTEIITYTLTTPEKAVEFTAQPSNLTELMWPMTVDRSVLRQNMISGILDTVAYNVARKNKNLALYEIGKVFEQTGNPKEELPNEINSFAFALTGLVAEKDFQTAAVPVDFFYAKGILEALFTRLGLQVTYTATSEIASLHPGRTAVISLGDQVLGFLGQVHPVTAKAYDIPETYVAELNLSAIEAALQPATPFVEITKFPAVSRDVALLLKAEVTHQEVVDAIQAAGVKRLTDIKLFDVFSGEKLGLGMKSMAYSLTFQNPEDSLTDEEVARYMEKIQASLEEKVNAEVR



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
PHE134CE1121[C],
TYR221CE1221[C], 1[O],
ILE247CG2723[C], 2[O], 2[N],
ILE247CD1523[C], 2[O],
ARG248NE624[C], 2[N],
ARG248CG221[N], 1[C],
ARG248CZ725[C], 2[N],
ARG248CD221[N], 1[C],
ILE250CG11629[C], 2[O], 5[N],
ILE250CG21629[C], 2[O], 5[N],
ILE250CD12125[N], 5[O], 11[C],
ASN251CG523[C], 2[N],
ASN251OD1522[N], 1[O], 2[C],
ASN251ND21125[N], 1[O], 5[C],
VAL253CG1121[O],
VAL254CG22426[N], 5[O], 13[C],
VAL254CG12927[N], 16[C], 6[O],
ASP255OD2822[O], 4[C], 2[N],
THR257CG22124[O], 15[C], 2[N],
THR257OG13225[N], 6[O], 21[C],
ASN258ND229218[C], 6[O], 5[N],
ASN258OD13126[N], 19[C], 6[O],
ASN258CG3026[O], 18[C], 6[N],
ILE260CG1121[N],
ILE260CG2121[N],
LEU261CD228221[C], 4[O], 3[N],
LEU261CG1721[O], 14[C], 2[N],
LEU261CD11821[O], 15[C], 2[N],
GLN266OE1323[C],
GLN266NE2423[C], 1[N],
GLN266CD222[C],
GLN266CG221[N], 1[C],
PRO267CD15214[C], 1[N],
PRO267CG1821[O], 16[C], 1[N],
MET268CE321[N], 2[C],
MET268SD1021[O], 7[C], 2[N],
MET268CG2122[N], 16[C], 3[O],
HIS269ND14227[N], 7[O], 28[C],
HIS269CG3825[N], 7[O], 26[C],
HIS269CE143229[C], 7[O], 7[N],
HIS269CD23825[N], 26[C], 7[O],
HIS269NE24027[O], 27[C], 6[N],
PHE271CZ17215[C], 2[O],
PHE271CE21521[N], 12[C], 2[O],
PHE271CG322[C], 1[O],
PHE271CD1522[O], 3[C],
PHE271CD2927[C], 2[O],
PHE271CE1927[C], 2[O],
LEU295CG32219[C], 6[O], 7[N],
LEU295CD13426[O], 21[C], 7[N],
LEU295CD23527[N], 22[C], 6[O],
ILE309CG1821[O], 7[C],
ILE309CD1726[C], 1[O],
ILE309CG2321[O], 2[C],
VAL316CG2221[C], 1[O],
LEU318CG121[C],
LEU318CD2121[C],
VAL321CG1624[C], 1[O], 1[N],
VAL321CG2524[C], 1[O],
MET322CE1221[N], 3[O], 8[C],
MET322CG2724[N], 5[O], 18[C],
MET322SD1228[C], 3[O], 1[N],
GLN325NE2322[N], 1[C],
GLN325CG523[C], 2[N],
GLN325CD321[C], 2[N],
GLN325OE1121[C],
THR327OG1222[C],
GLU328CD1926[N], 11[C], 2[O],
GLU328OE223213[C], 4[O], 6[N],
GLU328CG1823[O], 10[C], 5[N],
GLU328OE11425[N], 2[O], 7[C],
ILE329CG1722[O], 3[C], 2[N],
ILE329CD1221[C], 1[O],
ILE329CG2321[N], 1[O], 1[C],
LEU338CD2624[C], 2[N],
GLU339OE11821[N], 1[O], 16[C],
GLU339CD1921[O], 16[C], 2[N],
GLU339OE22322[N], 19[C], 2[O],
GLU339CG1421[O], 13[C],
PHE343CD21121[O], 10[C],
PHE343CE1721[O], 6[C],
PHE343CE21421[O], 13[C],
PHE343CD1322[C], 1[O],
PHE343CG621[O], 5[C],
PHE343CZ11210[C], 1[O],
ILE348CD1222[C],
ILE348CG2121[C],
SER359OG1522[O], 12[C], 1[N],
GLU360CG525[C],
SER361OG2823[N], 3[O], 22[C],
SER362OG121[C],
ARG364CD121[C],
PHE365CE11029[C], 1[O],
PHE365CE21821[O], 16[C], 1[N],
PHE365CZ1621[N], 1[O], 14[C],
PHE365CG10210[C],
PHE365CD1626[C],
PHE365CD21621[O], 15[C],
Total = 98



Download csv file of statistical distribution of contacts