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



Prediction Binding Site :


Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: PGU_I_9(1IYE) / Model_84(1IYE/B) = [8.0] Download1018.8312.65MECSMNLADRDGFIWQDGQLIDWRDAKIHVLTHTLHYSMGVFEGVRAYETPKGTAIFRLQDHTKRLLNSAKIYQMKVPYDQAALEQAQIDVVRENKLASCYLRPLIWIGSEKLGIAATNNTIHAAVAAWAWGAYLGDEAMAKGIRVKTSSFTHHHPNVTMCKAKASGNYTLSILAHQEVAHSGYDEAMLMDPQGYVCQGSGENVFLIKDGVLHTPDIAGGALDGITRQTVMTIAKDLGYEVVERRITRDEFYIADEAFFTGTAAEVTPIREYDDRQIGAGCRGPITTEIQKTFFDAVQGKKPKYEHWLTYVK
Complex: PLP_A_4(5E25) / Model_15(5E25/A) = [6.2] Download542.2014.48MECSMNLADRDGFIWQDGQLIDWRDAKIHVLTHTLHYSMGVFEGVRAYETPKGTAIFRLQDHTKRLLNSAKIYQMKVPYDQAALEQAQIDVVRENKLASCYLRPLIWIGSEKLGIAATNNTIHAAVAAWAWGAYLGDEAMAKGIRVKTSSFTHHHPNVTMCKAKASGNYTLSILAHQEVAHSGYDEAMLMDPQGYVCQGSGENVFLIKDGVLHTPDIAGGALDGITRQTVMTIAKDLGYEVVERRITRDEFYIADEAFFTGTAAEVTPIREYDDRQIGAGCRGPITTEIQKTFFDAVQGKKPKYEHWLTYVK
Consensus
[pKd Mean = 7.10]		-780
(s=238)		13
(s=1)		MECSMNLADRDGFIWQDGQLIDWRDAKIHVLTHTLHYSMGVFEGVRAYETPKGTAIFRLQDHTKRLLNSAKIYQMKVPYDQAALEQAQIDVVRENKLASCYLRPLIWIGSEKLGIAATNNTIHAAVAAWAWGAYLGDEAMAKGIRVKTSSFTHHHPNVTMCKAKASGNYTLSILAHQEVAHSGYDEAMLMDPQGYVCQGSGENVFLIKDGVLHTPDIAGGALDGITRQTVMTIAKDLGYEVVERRITRDEFYIADEAFFTGTAAEVTPIREYDDRQIGAGCRGPITTEIQKTFFDAVQGKKPKYEHWLTYVK



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]
PHE42CE120213[C], 6[O], 1[N],
PHE42CD11425[O], 8[C], 1[N],
PHE42CG724[C], 3[O],
PHE42O523[C], 2[O],
PHE42CZ2121[N], 5[O], 15[C],
PHE42CE21621[N], 4[O], 11[C],
PHE42C321[C], 2[O],
PHE42CD2823[O], 5[C],
PHE42CB121[O],
GLU43C1721[N], 8[C], 8[O],
GLU43CB421[C], 3[O],
GLU43CG322[O], 1[C],
GLU43N221[O], 1[C],
GLU43OE1922[P], 2[C], 5[O],
GLU43CA1227[O], 4[C], 1[N],
GLU43O1121[N], 7[C], 3[O],
GLU43OE22121[N], 2[P], 11[O], 7[C],
GLU43CD1227[O], 2[P], 3[C],
GLY44N2229[C], 2[P], 10[O], 1[N],
GLY44C1825[C], 2[P], 10[O], 1[N],
GLY44CA2121[N], 9[O], 2[P], 9[C],
GLY44O2221[N], 9[C], 2[P], 10[O],
VAL45O322[O], 1[C],
VAL45CG2121[O],
VAL45N1021[P], 6[O], 3[C],
VAL45CB121[O],
VAL45C423[O], 1[C],
VAL45CA625[O], 1[C],
ARG46N222[O],
ARG46NE321[C], 2[O],
ARG46CD222[O],
ARG46CZ322[O], 1[C],
ARG46CG321[C], 2[O],
PHE57CD2121[O],
PHE57CE2121[O],
ARG58CB121[O],
ASP61C121[O],
ASP61CB121[O],
ASP61O121[O],
HIS62NE217210[O], 2[P], 5[C],
HIS62CD21422[P], 2[C], 10[O],
HIS62CB421[P], 3[O],
HIS62CA222[O],
HIS62O121[O],
HIS62CE11725[C], 2[P], 10[O],
HIS62N222[O],
HIS62CG927[O], 2[P],
HIS62ND11127[O], 2[P], 2[C],
ARG65CD1528[O], 2[P], 5[C],
ARG65CB222[O],
ARG65NE21210[C], 2[P], 9[O],
ARG65CG323[O],
ARG65CZ3223[N], 12[O], 2[P], 15[C],
TYR101CD2724[C], 3[O],
TYR101CG623[C], 3[O],
TYR101CD1823[O], 5[C],
TYR101CB121[O],
TYR101CE21025[C], 4[O], 1[N],
TYR101CE11421[N], 7[C], 6[O],
TYR101CZ1421[N], 6[O], 7[C],
LEU102C121[O],
LEU102N121[O],
LEU102O221[C], 1[O],
ARG103CB222[O],
ARG103CD322[O], 1[C],
ARG103NE1026[C], 3[O], 1[N],
ARG103CA121[O],
ARG103CZ1026[C], 3[O], 1[N],
ARG103CG121[O],
TRP129CZ2121[O],
TRP131NE1121[O],
TRP131CE3925[C], 4[O],
TRP131CZ2825[C], 3[O],
TRP131CZ31021[N], 4[O], 5[C],
TRP131CE2623[O], 3[C],
TRP131CD2623[C], 3[O],
TYR134CD11021[N], 5[C], 4[O],
TYR134CD21126[C], 4[O], 1[N],
TYR134CB825[C], 3[O],
TYR134CZ1421[N], 8[C], 5[O],
TYR134CE11121[N], 6[C], 4[O],
TYR134CE21421[N], 8[C], 5[O],
TYR134CA221[C], 1[O],
TYR134CG1025[C], 4[O], 1[N],
THR148OG1121[C],
HIS153CD2322[C], 1[N],
HIS153NE2322[C], 1[N],
HIS153CE1121[C],
HIS153ND1121[C],
HIS153CG121[C],
PRO156C521[O], 3[C], 1[N],
PRO156CA222[C],
PRO156CB222[C],
PRO156O821[N], 1[O], 6[C],
ASN157N121[C],
ASN157C421[O], 3[C],
ASN157O521[O], 4[C],
ASN157CA222[C],
VAL158C421[O], 3[C],
VAL158O524[C], 1[O],
CYS161CB121[C],
CYS161O423[C], 1[N],
ALA163O221[C], 1[O],
LYS164CA621[O], 5[C],
LYS164CD2428[O], 1[P], 13[C], 2[N],
LYS164CB1021[N], 6[C], 3[O],
LYS164NZ25213[C], 1[P], 9[O], 2[N],
LYS164CE2522[N], 9[O], 1[P], 13[C],
LYS164CG2122[N], 1[P], 12[C], 6[O],
LYS164C121[O],
ALA165CB1127[C], 3[O], 1[N],
ALA165N722[O], 5[C],
ALA165C524[C], 1[O],
ALA165CA826[C], 1[O], 1[N],
ALA165O321[C], 2[O],
SER166C121[O],
SER166CA121[O],
SER166N321[O], 2[C],
SER166O121[O],
ASN168CB321[O], 2[C],
ASN168ND2322[C], 1[O],
ASN168CG121[C],
ASN168O121[C],
ASN168C121[C],
TYR169N221[C], 1[O],
TYR169CB824[C], 4[O],
TYR169CD22123[N], 14[C], 4[O],
TYR169CE12223[N], 15[C], 4[O],
TYR169CZ2823[N], 20[C], 5[O],
TYR169CD11421[N], 4[O], 9[C],
TYR169CA221[C], 1[O],
TYR169CG1521[N], 10[C], 4[O],
TYR169CE227219[C], 5[O], 3[N],
LEU171C121[C],
LEU171CD2121[C],
SER172OG16210[C], 3[O], 3[N],
SER172C222[C],
SER172CA421[O], 3[C],
SER172N222[C],
SER172O121[C],
SER172CB1322[N], 8[C], 3[O],
HIS176NE2121[O],
HIS176CG121[O],
HIS176CE1121[O],
HIS176ND1121[O],
HIS176CB121[O],
HIS176CD2121[O],
GLU186OE1421[N], 3[C],
GLU186OE2321[O], 2[C],
LEU189CG121[C],
LEU189CD1222[C],
CYS197O221[N], 1[C],
CYS197SG322[C], 1[N],
CYS197C121[N],
GLN198O624[C], 2[N],
GLN198C922[N], 7[C],
GLN198OE12222[N], 4[O], 16[C],
GLN198N523[C], 2[N],
GLN198CD20215[C], 3[O], 2[N],
GLN198NE219215[C], 2[O], 2[N],
GLN198CG1722[N], 13[C], 2[O],
GLN198CB1522[N], 12[C], 1[O],
GLN198CA927[C], 2[N],
GLY199O1922[O], 14[C], 3[N],
GLY199N12210[C], 2[N],
GLY199C1422[N], 11[C], 1[O],
GLY199CA1028[C], 2[N],
SER200C24218[C], 3[O], 3[N],
SER200CA1623[N], 11[C], 2[O],
SER200OG421[N], 3[C],
SER200O2623[N], 19[C], 4[O],
SER200N1322[N], 10[C], 1[O],
SER200CB1022[N], 6[C], 2[O],
GLY201CA3521[P], 10[O], 21[C], 3[N],
GLY201O4023[N], 2[P], 14[O], 21[C],
GLY201C3823[N], 21[C], 2[P], 12[O],
GLY201N29221[C], 5[O], 3[N],
GLU202O2423[N], 5[O], 1[P], 15[C],
GLU202C3123[N], 9[O], 2[P], 17[C],
GLU202CD2222[O], 17[C], 3[N],
GLU202OE122218[C], 1[O], 3[N],
GLU202CB33219[C], 2[P], 9[O], 3[N],
GLU202CG26219[C], 4[O], 3[N],
GLU202OE216210[C], 3[O], 3[N],
GLU202CA3523[N], 10[O], 2[P], 20[C],
GLU202N3523[N], 9[O], 2[P], 21[C],
ASN203CA2322[N], 4[O], 2[P], 15[C],
ASN203CG2822[N], 16[C], 2[P], 8[O],
ASN203OD13123[N], 10[O], 2[P], 16[C],
ASN203CB2322[N], 6[O], 2[P], 13[C],
ASN203C1122[N], 1[O], 8[C],
ASN203N31216[C], 2[P], 10[O], 3[N],
ASN203O921[O], 6[C], 2[N],
ASN203ND22422[N], 2[P], 6[O], 14[C],
VAL204N622[N], 4[C],
GLY220O1022[N], 1[O], 7[C],
GLY220C1027[C], 1[O], 2[N],
GLY220CA423[C], 1[N],
ALA221O423[C], 1[N],
ALA221N221[N], 1[C],
ALA221CB421[N], 3[C],
ALA221CA421[N], 3[C],
ALA221C625[C], 1[N],
LEU222CA2522[N], 1[P], 16[C], 6[O],
LEU222CG31210[O], 2[P], 16[C], 3[N],
LEU222C2722[N], 2[P], 7[O], 16[C],
LEU222CB3029[O], 2[P], 16[C], 3[N],
LEU222CD12928[O], 2[P], 16[C], 3[N],
LEU222CD23523[N], 2[P], 18[C], 12[O],
LEU222O2722[P], 16[C], 7[O], 2[N],
LEU222N20214[C], 4[O], 2[N],
ASP223N25215[C], 2[P], 6[O], 2[N],
ASP223OD1323[O],
ASP223O2128[O], 2[P], 10[C], 1[N],
ASP223CB424[O],
ASP223CA1722[N], 7[C], 2[P], 6[O],
ASP223C2322[N], 8[O], 2[P], 11[C],
ASP223CG222[O],
GLY224CA2622[P], 14[C], 8[O], 2[N],
GLY224N2622[P], 14[C], 8[O], 2[N],
GLY224C2222[N], 10[C], 2[P], 8[O],
GLY224O1626[C], 2[P], 8[O],
ILE225C1322[P], 8[O], 3[C],
ILE225CB1322[P], 8[O], 3[C],
ILE225N20210[C], 2[P], 8[O],
ILE225CG11222[C], 2[P], 8[O],
ILE225O1228[O], 2[P], 2[C],
ILE225CD11222[P], 2[C], 8[O],
ILE225CG21028[O], 2[P],
ILE225CA1525[C], 2[P], 8[O],
THR226N1822[P], 7[C], 9[O],
THR226CB1729[O], 2[P], 6[C],
THR226OG12322[P], 11[C], 10[O],
THR226CA1323[C], 2[P], 8[O],
THR226C1222[P], 8[O], 2[C],
THR226O927[O], 2[P],
THR226CG21322[P], 2[C], 9[O],
ARG227N1628[O], 2[P], 6[C],
ARG227CD1021[P], 5[O], 4[C],
ARG227O222[O],
ARG227CB1622[P], 8[O], 6[C],
ARG227CG1022[P], 5[O], 3[C],
ARG227CA1222[C], 2[P], 8[O],
ARG227C722[P], 5[O],
GLN228CG222[O],
GLN228NE2121[O],
GLN228CD121[O],
GLN228CA222[O],
GLN228N826[O], 2[P],
GLN228OE1121[O],
GLN228CB424[O],
THR229OG1222[O],
THR229N222[O],
THR229CB222[O],
VAL230CG1121[O],
PHE259C121[C],
THR260CG2322[O], 1[C],
THR260CB1527[O], 2[P], 6[C],
THR260N1026[C], 1[P], 3[O],
THR260OG11822[N], 6[C], 2[P], 8[O],
THR260C2922[P], 15[C], 9[O], 3[N],
THR260CA1522[P], 7[O], 6[C],
THR260O3123[N], 2[P], 16[C], 10[O],
GLY261CA3322[P], 17[C], 11[O], 3[N],
GLY261O2522[P], 12[C], 10[O], 1[N],
GLY261N2822[P], 13[C], 10[O], 3[N],
GLY261C2922[N], 15[C], 2[P], 10[O],
THR262N31211[O], 2[P], 16[C], 2[N],
THR262O1321[N], 4[C], 6[O], 2[P],
THR262OG12522[P], 10[O], 12[C], 1[N],
THR262CA2422[P], 10[O], 11[C], 1[N],
THR262CB25212[C], 2[P], 10[O], 1[N],
THR262C2321[N], 2[P], 10[C], 10[O],
THR262CG22021[N], 10[O], 2[P], 7[C],
ALA263O522[O], 3[C],
ALA263N2821[N], 13[C], 2[P], 12[O],
ALA263CB1521[N], 8[C], 6[O],
ALA263CA1922[P], 8[O], 8[C], 1[N],
ALA263C1021[N], 5[C], 4[O],
ALA264CA723[C], 4[O],
ALA264N1721[N], 8[C], 6[O], 2[P],
ALA264C221[O], 1[C],
ALA264CB921[N], 5[C], 3[O],
ALA264O121[O],
GLU265C323[O],
GLU265O925[O], 2[C], 2[P],
GLU265N721[C], 1[P], 5[O],
GLU265CA525[O],
GLU265CG121[O],
PHE293CZ121[O],
PHE293CE1121[O],
Total = 291



Download csv file of statistical distribution of contacts