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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: PPQ_L_(1FPY) / Model_110(1FPY/L) = [3.5] Download550.17-16.05MVKKQITGEEIKRIIEEENVRFLRLMFTDILGTIKNVEVPVSQIDKVLENKMMFDGSSIEGFVRIEESDMYLYPDLSTWMIFPWESAHGKVARLICDIYNPDGTPFAGDPRGNLKRALKDMRDLGFTSFNLGPEPEFFLFKLDEDGGITTTLNDKGGYFDFAPTDLGENCRRDIVLELESLGFEVEASHHEVAPGQHEIDFKYADVVDACDNIQTFKLVVKTIARKHGLHATFMPKPLFGINGSGMHCNMSLFNDEGNVFYDKDGELELSETAYHFLGGLLKHARAYTAVCNPTVNSYKRLVPGYEAPVYVAWSGRNRSPLVRVPESRGLSTRLELRSVDPSANPYLAMAVLLQAGLDGIRNQITPPAAVDRNIYVMDEEEREAAHIQDLPSTIHNAIKELRKDNVMIDALGQHIFSNFVEAKRLEWAAFRQTVSEWEREQYLELY
Consensus
[pKd Mean = 3.50]		-550
(s=0)		-16
(s=0)		MVKKQITGEEIKRIIEEENVRFLRLMFTDILGTIKNVEVPVSQIDKVLENKMMFDGSSIEGFVRIEESDMYLYPDLSTWMIFPWESAHGKVARLICDIYNPDGTPFAGDPRGNLKRALKDMRDLGFTSFNLGPEPEFFLFKLDEDGGITTTLNDKGGYFDFAPTDLGENCRRDIVLELESLGFEVEASHHEVAPGQHEIDFKYADVVDACDNIQTFKLVVKTIARKHGLHATFMPKPLFGINGSGMHCNMSLFNDEGNVFYDKDGELELSETAYHFLGGLLKHARAYTAVCNPTVNSYKRLVPGYEAPVYVAWSGRNRSPLVRVPESRGLSTRLELRSVDPSANPYLAMAVLLQAGLDGIRNQITPPAAVDRNIYVMDEEEREAAHIQDLPSTIHNAIKELRKDNVMIDALGQHIFSNFVEAKRLEWAAFRQTVSEWEREQYLELY



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]
GLU134CG211[C], 1[O],
GLU134CD311[O], 1[P], 1[C],
GLU134OE2713[O], 1[P], 3[C],
GLU134OE1311[P], 1[O], 1[C],
GLU136CD1114[O], 1[P], 5[C], 1[N],
GLU136OE11115[C], 1[N], 4[O], 1[P],
GLU136OE21111[N], 5[C], 4[O], 1[P],
GLU136CG1115[C], 1[N], 1[P], 4[O],
PHE138CE1111[N],
PHE138CZ111[N],
TYR158CG311[P], 2[O],
TYR158CE2311[P], 2[O],
TYR158CD2311[P], 2[O],
TYR158CZ512[C], 2[O], 1[P],
TYR158CE1511[P], 2[O], 2[C],
TYR158CD1411[P], 2[O], 1[C],
PHE159CZ111[O],
PHE159CE1111[O],
HIS189ND1211[P], 1[O],
HIS189CE1512[C], 1[P], 2[O],
HIS189CG111[O],
HIS189CD2111[O],
HIS189NE2311[O], 1[P], 1[C],
GLU191OE21115[C], 1[N], 1[P], 4[O],
GLU191OE1915[C], 1[N], 1[P], 2[O],
GLU191CG1015[C], 1[N], 3[O], 1[P],
GLU191CD1115[C], 1[N], 4[O], 1[P],
VAL192CG2814[C], 1[N], 2[O], 1[P],
VAL192CG1611[P], 2[O], 1[N], 2[C],
GLN196NE2911[P], 3[O], 1[N], 4[C],
GLN196CD712[O], 4[C], 1[N],
GLN196CG211[C], 1[N],
GLN196OE1811[N], 4[C], 3[O],
GLU198OE11015[C], 1[N], 1[P], 3[O],
GLU198OE2513[C], 1[O], 1[P],
GLU198CD611[O], 1[P], 3[C], 1[N],
GLU198CG211[O], 1[P],
ASP200OD1111[O],
LYS236CD111[O],
LYS236NZ411[N], 2[C], 1[O],
LYS236CE111[O],
ASN242OD11114[O], 1[P], 1[N], 5[C],
ASN242CG1014[O], 1[P], 4[C], 1[N],
ASN242ND2914[C], 1[N], 1[P], 3[O],
SER244OG512[C], 1[N], 2[O],
HIS247CD21111[P], 4[O], 1[N], 5[C],
HIS247CE11114[O], 1[P], 1[N], 5[C],
HIS247ND11115[C], 1[N], 4[O], 1[P],
HIS247CG1111[N], 5[C], 4[O], 1[P],
HIS247NE21115[C], 1[N], 1[P], 4[O],
ARG300NE712[O], 1[N], 4[C],
ARG300CZ712[O], 1[N], 4[C],
ARG300CD612[O], 3[C], 1[N],
ARG300CG611[N], 3[C], 2[O],
LEU301CG111[O],
LEU301CD2312[O], 1[C],
TYR305CG111[O],
GLU306OE11115[C], 1[N], 1[P], 4[O],
GLU306CG1114[O], 1[P], 1[N], 5[C],
GLU306CD1111[P], 4[O], 5[C], 1[N],
GLU306OE2912[O], 1[P], 1[N], 5[C],
PRO308CG513[C], 2[O],
PRO308CD811[N], 5[C], 2[O],
ARG318CD211[O], 1[C],
LEU321CD1111[O],
ARG323NE111[C],
ARG323CZ111[C],
ARG323CD111[C],
GLU335CD211[P], 1[C],
GLU335OE1211[C], 1[P],
GLU335OE2411[O], 1[P], 2[C],
GLU335CG111[C],
ARG337CZ1111[P], 4[O], 5[C], 1[N],
ARG337CD1115[C], 1[N], 4[O], 1[P],
ARG337NE1111[P], 4[O], 1[N], 5[C],
ARG337CG1015[C], 1[N], 1[P], 3[O],
ASP340CG212[O],
ASP340OD2111[O],
PRO341CG311[C], 2[O],
PRO341CD311[C], 2[O],
Total = 80



Download csv file of statistical distribution of contacts