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_A_3(3VAX) / Model_49(3VAX/A) = [3.7] Download444.748.29MKRPIYLDYAATTPVDPQVAERMMECLTFDGTFGNAASRSHAYGWQAEEKVEYAREQVANLIKADPREIVWTSGATESDNLALKGVAQFYASKGKHIITSKIEHKAVLDPCRELEEQGFEITYLEPEPQTGLITPEMVKAALRPDTILVSLMMVNNEIGTVTDVAVIGELTRANKTFFHVDAAQAAGKVDIDLSTMKIDLMSFSAHKIYGPKGIGALYVRRSPRVRLKAQIHGGGHERGMRSGTLATHQIVGMGEAFELAGKTMHAEQERIRKLRDKLWNGLQDLEQVFLNGHPTQNVANYLNVSFNFVEGESLMMSLKDAAVSSGSACTSATLEPSYVLRALGLSDELAHSSIRFSFGKYTTEEDIDHVLTITKAAVEKLRELSPLWDMYKEGIDLSTVEWAEH
Consensus
[pKd Mean = 3.70]		-444
(s=0)		8
(s=0)		MKRPIYLDYAATTPVDPQVAERMMECLTFDGTFGNAASRSHAYGWQAEEKVEYAREQVANLIKADPREIVWTSGATESDNLALKGVAQFYASKGKHIITSKIEHKAVLDPCRELEEQGFEITYLEPEPQTGLITPEMVKAALRPDTILVSLMMVNNEIGTVTDVAVIGELTRANKTFFHVDAAQAAGKVDIDLSTMKIDLMSFSAHKIYGPKGIGALYVRRSPRVRLKAQIHGGGHERGMRSGTLATHQIVGMGEAFELAGKTMHAEQERIRKLRDKLWNGLQDLEQVFLNGHPTQNVANYLNVSFNFVEGESLMMSLKDAAVSSGSACTSATLEPSYVLRALGLSDELAHSSIRFSFGKYTTEEDIDHVLTITKAAVEKLRELSPLWDMYKEGIDLSTVEWAEH



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]
THR72OG1312[O], 1[P],
THR72O111[O],
THR72C111[O],
SER73CA311[P], 2[O],
SER73N212[O],
SER73O514[O], 1[P],
SER73CB212[O],
SER73OG311[P], 2[O],
SER73C511[P], 4[O],
GLY74N614[O], 1[C], 1[P],
GLY74C1011[P], 4[C], 4[O], 1[N],
GLY74CA814[O], 3[C], 1[P],
GLY74O814[O], 1[P], 3[C],
ALA75O1311[P], 7[C], 4[O], 1[N],
ALA75N1311[P], 7[C], 4[O], 1[N],
ALA75CA1411[N], 4[O], 8[C], 1[P],
ALA75C1414[O], 1[N], 1[P], 8[C],
ALA75CB1518[C], 1[P], 1[N], 5[O],
THR76N1311[P], 7[C], 4[O], 1[N],
THR76C914[O], 1[N], 1[P], 3[C],
THR76CB1115[C], 1[P], 1[N], 4[O],
THR76OG11311[N], 4[O], 7[C], 1[P],
THR76O813[C], 1[P], 1[N], 3[O],
THR76CG2814[O], 3[C], 1[P],
THR76CA1311[N], 4[O], 7[C], 1[P],
GLU77N814[O], 3[C], 1[P],
GLU77CB312[O], 1[P],
GLU77C111[O],
GLU77CA312[O], 1[P],
SER78CA111[O],
SER78CB312[O], 1[C],
SER78OG212[O],
SER78N411[P], 3[O],
ASP79OD21318[C], 1[P], 1[N], 3[O],
ASP79CB714[C], 1[N], 2[O],
ASP79CG1011[N], 2[O], 7[C],
ASP79N411[O], 1[N], 2[C],
ASP79OD11012[O], 1[N], 7[C],
ASP79CA211[C], 1[N],
ILE102O111[C],
GLU103C511[N], 4[C],
GLU103CD111[C],
GLU103CA312[C], 1[N],
GLU103N111[C],
GLU103O311[N], 2[C],
GLU103CB211[N], 1[C],
GLU103OE2311[N], 2[C],
HIS104ND11411[N], 4[O], 8[C], 1[P],
HIS104O711[N], 6[C],
HIS104CA1011[O], 1[N], 8[C],
HIS104NE21515[O], 1[N], 1[P], 8[C],
HIS104CD21418[C], 1[P], 1[N], 4[O],
HIS104CB1118[C], 2[O], 1[N],
HIS104N811[O], 1[N], 6[C],
HIS104CG1414[O], 1[N], 1[P], 8[C],
HIS104CE11511[P], 8[C], 5[O], 1[N],
HIS104C1018[C], 1[O], 1[N],
LYS105O111[C],
LYS105N1011[N], 1[O], 8[C],
LYS105CD111[C],
LYS105NZ111[C],
LYS105C511[N], 4[C],
LYS105CE616[C],
LYS105CA413[C], 1[N],
LYS105CG615[C], 1[N],
ALA106CB1318[C], 1[P], 1[N], 3[O],
ALA106N1018[C], 1[O], 1[N],
ALA106CA1017[C], 1[N], 2[O],
ALA106O413[C], 1[N],
ALA106C514[C], 1[N],
VAL107N615[C], 1[N],
VAL107CG2511[N], 4[C],
VAL107CB413[C], 1[N],
VAL107CA211[C], 1[N],
MET152SD311[N], 2[C],
MET152CG312[C], 1[N],
MET152N111[C],
MET152CA311[N], 2[C],
MET152CE816[C], 1[N], 1[O],
MET152CB511[O], 1[N], 3[C],
MET152C111[C],
MET153CA111[C],
MET153CB111[C],
MET153N212[C],
MET153C111[C],
VAL154CG1111[C],
VAL154N111[C],
VAL154CB111[C],
VAL154O513[C], 1[N], 1[O],
VAL154C413[C], 1[O],
VAL154CA111[C],
ASN155CB111[C],
ASN155N211[O], 1[C],
ASN155C413[C], 1[O],
ASN155CA311[O], 2[C],
ASN155O211[C], 1[O],
ASN155CG111[C],
ASN155OD1111[C],
ASN156CB911[O], 1[N], 7[C],
ASN156ND21018[C], 1[O], 1[N],
ASN156N611[O], 1[N], 4[C],
ASN156CA715[C], 1[N], 1[O],
ASN156OD1917[C], 1[O], 1[N],
ASN156C411[O], 3[C],
ASN156CG1018[C], 1[O], 1[N],
ASN156O413[C], 1[O],
GLU157N413[C], 1[O],
GLU157CG111[O],
GLU157CD111[O],
GLU157OE1211[O], 1[C],
GLU157CA111[O],
HIS179CE1111[N],
ASP181CB811[O], 1[N], 6[C],
ASP181OD11118[C], 1[N], 2[O],
ASP181C715[C], 1[O], 1[N],
ASP181N413[C], 1[N],
ASP181CA611[N], 5[C],
ASP181OD21212[O], 1[N], 1[P], 8[C],
ASP181O816[C], 1[O], 1[N],
ASP181CG1118[C], 1[N], 2[O],
ALA182N514[C], 1[N],
ALA182O513[C], 1[N], 1[O],
ALA182CB111[C],
ALA182CA514[C], 1[N],
ALA182C811[O], 1[N], 6[C],
ALA183O1211[N], 3[O], 8[C],
ALA183CB1515[O], 1[N], 1[P], 8[C],
ALA183CA1311[N], 3[O], 8[C], 1[P],
ALA183N1118[C], 1[N], 2[O],
ALA183C1213[O], 1[N], 8[C],
GLN184NE2611[O], 5[C],
GLN184O211[O], 1[C],
GLN184N1012[O], 1[N], 7[C],
GLN184CD611[O], 5[C],
GLN184CB911[O], 1[N], 7[C],
GLN184OE1413[C], 1[O],
GLN184CG917[C], 1[O], 1[N],
GLN184C411[O], 3[C],
GLN184CA917[C], 1[N], 1[O],
ALA185N312[C], 1[O],
SER202CA211[C], 1[N],
SER202C211[N], 1[C],
SER202OG211[N], 1[C],
SER202O411[N], 3[C],
SER202CB513[C], 1[N], 1[O],
PHE203N411[C], 1[N], 2[O],
PHE203C913[O], 1[N], 1[P], 4[C],
PHE203CA311[C], 2[O],
PHE203O814[O], 3[C], 1[P],
SER204O413[O], 1[P],
SER204C814[O], 3[C], 1[P],
SER204N1311[N], 4[O], 7[C], 1[P],
SER204OG1511[N], 5[O], 8[C], 1[P],
SER204CB1511[N], 5[O], 8[C], 1[P],
SER204CA1411[P], 7[C], 5[O], 1[N],
ALA205N514[O], 1[P],
ALA205C411[P], 3[O],
ALA205CB211[O], 1[P],
ALA205O111[O],
ALA205CA413[O], 1[P],
HIS206N514[O], 1[P],
HIS206O111[O],
HIS206CG911[P], 4[C], 4[O],
HIS206NE21216[C], 1[P], 5[O],
HIS206CE11211[P], 6[C], 5[O],
HIS206CD2914[C], 1[P], 4[O],
HIS206C411[P], 3[O],
HIS206CB413[O], 1[P],
HIS206ND11115[C], 1[P], 5[O],
HIS206CA411[P], 3[O],
LYS207CG1511[P], 8[C], 5[O], 1[N],
LYS207CA814[O], 1[P], 3[C],
LYS207N714[O], 1[P], 2[C],
LYS207NZ1511[N], 5[O], 8[C], 1[P],
LYS207CE1511[N], 5[O], 8[C], 1[P],
LYS207CD1411[N], 4[O], 8[C], 1[P],
LYS207CB1411[P], 8[C], 4[O], 1[N],
PRO211C111[O],
PRO211O111[O],
LYS212N111[O],
LYS212CD212[O],
LYS212C312[O], 1[P],
LYS212CG312[O], 1[P],
LYS212O111[O],
LYS212CA311[P], 2[O],
LYS212CE111[O],
LYS212CB312[O], 1[P],
GLY213N411[P], 3[O],
GLY213C413[O], 1[P],
GLY213O111[O],
GLY213CA413[O], 1[P],
ILE214CB111[O],
ILE214O514[O], 1[P],
ILE214N413[O], 1[P],
ILE214CG2111[O],
ILE214CA312[O], 1[P],
ILE214C511[P], 4[O],
GLY215N312[O], 1[P],
GLY215C111[O],
GLY215CA413[O], 1[P],
ALA216N111[O],
TYR301CZ111[O],
TYR301CE2111[O],
ARG355NE111[O],
ARG355CZ111[O],
Total = 205



Download csv file of statistical distribution of contacts