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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: PLP_I_9(1O61) / Model_23(1O61/B) = [3.8] Download611.6815.52MDTSKFNQFVRDIYQTNNFIPLHEPRFLGNEKKYVLDTIDSTFVSSVGAYVNDFESKIQHFTGCAKAIATVNGTAALHIALLLAGVKRDDIVITQALTFVATCNALSYIGAEPLFIDVSLKTMGLCPKALDTYLQENAFLDDQGVCKHTATNKRISAIVPMHTFGHPVEIDELQEVVTRWNIALVEDAAESLGSYYKGKHTGIFGLVSALSFNGNKVITTGGGGMVLCQDEELGVRAKHITTTAKIPHPYEFYHDENGFNYRLPNLNAALGCAQMESLEGFLSKKRDLAHQYQNFFKDTDISFFVEPENCQSNYWLNAIICKNKTQRDLILDETNSNKVMTRPIWTLMTRLPMYENALQGDLTNSLWLEERVVNIPSSVPLE
Consensus
[pKd Mean = 3.80]		-611
(s=0)		15
(s=0)		MDTSKFNQFVRDIYQTNNFIPLHEPRFLGNEKKYVLDTIDSTFVSSVGAYVNDFESKIQHFTGCAKAIATVNGTAALHIALLLAGVKRDDIVITQALTFVATCNALSYIGAEPLFIDVSLKTMGLCPKALDTYLQENAFLDDQGVCKHTATNKRISAIVPMHTFGHPVEIDELQEVVTRWNIALVEDAAESLGSYYKGKHTGIFGLVSALSFNGNKVITTGGGGMVLCQDEELGVRAKHITTTAKIPHPYEFYHDENGFNYRLPNLNAALGCAQMESLEGFLSKKRDLAHQYQNFFKDTDISFFVEPENCQSNYWLNAIICKNKTQRDLILDETNSNKVMTRPIWTLMTRLPMYENALQGDLTNSLWLEERVVNIPSSVPLE



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]
VAL71O212[O],
VAL71C111[O],
ASN72C511[P], 4[O],
ASN72N311[P], 2[O],
ASN72O311[P], 2[O],
ASN72CG511[P], 4[O],
ASN72CA514[O], 1[P],
ASN72ND2511[P], 4[O],
ASN72CB511[P], 4[O],
ASN72OD1312[O], 1[P],
GLY73N611[C], 1[P], 4[O],
GLY73C711[P], 3[C], 3[O],
GLY73O513[O], 1[P], 1[C],
GLY73CA811[P], 4[O], 3[C],
THR74C111[O],
THR74CA511[P], 1[C], 3[O],
THR74N814[O], 1[P], 3[C],
THR74CG2111[O],
THR74OG1811[P], 3[C], 4[O],
THR74CB611[P], 1[C], 4[O],
ALA75N111[O],
LEU77CD1211[N], 1[C],
THR98C111[C],
THR98CB111[C],
THR98CA111[C],
THR98OG1411[N], 3[C],
PHE99CG1018[C], 1[O], 1[N],
PHE99CA514[C], 1[N],
PHE99CD21318[C], 4[O], 1[N],
PHE99CD1212[C],
PHE99CB911[N], 7[C], 1[O],
PHE99N514[C], 1[N],
PHE99CE21311[N], 1[P], 7[C], 4[O],
PHE99C312[C], 1[N],
PHE99CZ511[O], 4[C],
PHE99O511[N], 4[C],
ALA101CB1211[N], 7[C], 1[P], 3[O],
ALA101CA511[N], 4[C],
ALA101O511[O], 3[C], 1[N],
ALA101N413[C], 1[N],
ALA101C411[N], 3[C],
THR102CA514[C], 1[N],
THR102CB514[C], 1[N],
THR102N611[N], 5[C],
THR102CG2817[C], 1[N],
THR102C111[C],
THR102OG1413[C], 1[N],
MET161SD312[C], 1[N],
MET161CG311[N], 2[C],
MET161CB111[C],
MET161CE511[O], 3[C], 1[N],
HIS162O111[C],
THR163CA111[C],
PHE164N111[C],
ASP187OD1811[N], 7[C],
ASP187OD2611[N], 5[C],
ASP187C111[N],
ASP187O211[C], 1[N],
ASP187CG611[N], 5[C],
ASP187CB211[N], 1[C],
ALA189N514[C], 1[N],
ALA189C1012[O], 7[C], 1[N],
ALA189CA1111[N], 3[O], 7[C],
ALA189O612[O], 4[C],
ALA189CB1211[N], 3[O], 8[C],
GLU190CA413[C], 1[O],
GLU190CD812[O], 5[C], 1[N],
GLU190CG811[N], 5[C], 2[O],
GLU190OE1413[C], 1[O],
GLU190OE2815[C], 2[O], 1[N],
GLU190N711[N], 2[O], 4[C],
GLU190CB413[C], 1[O],
LEU210O111[O],
SER211CB1216[C], 1[P], 5[O],
SER211C212[O],
SER211OG1115[C], 1[P], 5[O],
SER211CA411[P], 3[O],
SER211N111[O],
PHE212N212[O],
ASN213N111[O],
ASN213C111[O],
GLY214N211[O], 1[C],
GLY214CA211[C], 1[O],
GLY214O613[O], 1[P], 2[C],
GLY214C413[O], 1[C],
ASN215CA312[O], 1[C],
ASN215CB412[O], 2[C],
ASN215OD1715[C], 2[O],
ASN215CG813[O], 5[C],
ASN215ND21114[O], 7[C],
ASN215N211[O], 1[C],
GLY223C111[O],
GLY223N111[O],
GLY223O211[O], 1[P],
GLY223CA111[O],
GLY224N111[O],
GLY224CA111[O],
TRP345NE1311[O], 2[C],
TRP345CZ3111[O],
TRP345CZ2615[C], 1[O],
TRP345CD1111[C],
TRP345CE2413[C], 1[O],
Total = 102



Download csv file of statistical distribution of contacts