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: NDP_A_5(2JAH) / Model_3(2JAH/A) = [14.2] Download1166.4918.62MNDLSEKVIVIMGASSGIGEATTKLLAEKGAKLVIAARREDRLKAIKESLPEAELYIQTADVRDFAQVQAVIDLAMEKFGRIDVLYNNAGIMPTAPLVEGHRDEWQNMLDINIMGVLNGISAVLPIMEKQKSGHIISTDSVAGHVVYPDSAVYCGTKFAVRAIMEGLRQEQRQNNIKSTIISPGAVQTELYQTISDKKAALELHEAQKEWGLTSEDIASAVAFAIETPDRMSVSNMIIRPTTQEV
Complex: NAP_A_5(3P19) / Model_1(3P19/A) = [14.1] Download966.2516.44MNDLSEKVIVIMGASSGIGEATTKLLAEKGAKLVIAARREDRLKAIKESLPEAELYIQTADVRDFAQVQAVIDLAMEKFGRIDVLYNNAGIMPTAPLVEGHRDEWQNMLDINIMGVLNGISAVLPIMEKQKSGHIISTDSVAGHVVYPDSAVYCGTKFAVRAIMEGLRQEQRQNNIKSTIISPGAVQTELYQTISDKKAALELHEAQKEWGLTSEDIASAVAFAIETPDRMSVSNMIIRPTTQEV
Consensus
[pKd Mean = 14.15]		-1066
(s=100)		17
(s=1)		MNDLSEKVIVIMGASSGIGEATTKLLAEKGAKLVIAARREDRLKAIKESLPEAELYIQTADVRDFAQVQAVIDLAMEKFGRIDVLYNNAGIMPTAPLVEGHRDEWQNMLDINIMGVLNGISAVLPIMEKQKSGHIISTDSVAGHVVYPDSAVYCGTKFAVRAIMEGLRQEQRQNNIKSTIISPGAVQTELYQTISDKKAALELHEAQKEWGLTSEDIASAVAFAIETPDRMSVSNMIIRPTTQEV



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]
MET12CG924[N], 5[C],
MET12CE422[C], 2[N],
MET12SD924[N], 5[C],
SER15OG4624[P], 6[N], 18[C], 18[O],
SER16OG4826[P], 14[C], 2[N], 26[O],
ILE18CG15124[P], 19[O], 24[C], 4[N],
ILE18CG241214[O], 21[C], 4[N], 2[P],
ILE18CD15124[N], 23[C], 20[O], 4[P],
GLU20CG121[O],
GLU20OE1424[O],
ILE35CG2121[O],
ARG38CG36215[C], 10[N], 9[O], 2[P],
ARG38CZ44212[O], 20[C], 10[N], 2[P],
ARG38NE42210[N], 18[C], 12[O], 2[P],
ARG38CD3722[P], 10[O], 10[N], 15[C],
ARG39NE40214[C], 4[N], 18[O], 4[P],
ARG39CZ3824[P], 2[N], 14[C], 18[O],
ARG39CD1926[C], 1[N], 10[O], 2[P],
ARG39CG19210[O], 1[N], 6[C], 2[P],
GLU40OE1222[O],
ARG42CD621[P], 5[O],
ARG42CZ725[O], 1[C], 1[P],
ARG42CG621[P], 5[O],
ARG42NE721[P], 1[C], 5[O],
LEU43CG1028[O], 2[P],
LEU43CD21322[P], 8[O], 2[C], 1[N],
LEU43CD11121[N], 8[O], 2[P],
ILE46CD1121[O],
THR59CG2121[O],
ASP61CG22210[C], 10[N], 2[O],
ASP61OD12222[O], 10[C], 10[N],
ASP61OD21821[O], 9[C], 8[N],
VAL62CG12624[O], 12[C], 10[N],
VAL62CG22624[O], 10[N], 12[C],
ARG63CD1126[N], 5[C],
ARG63NE1427[C], 7[N],
ARG63CZ1126[C], 5[N],
ARG63CG1326[N], 7[C],
GLN67CG121[N],
VAL68CG2322[N], 1[C],
TYR86CD1222[C],
TYR86CE2622[O], 4[C],
TYR86CZ1426[O], 8[C],
TYR86CE11228[C], 4[O],
TYR86CD2121[C],
ASN88OD161225[C], 6[N], 26[O], 4[P],
ASN88CG5224[P], 22[O], 22[C], 4[N],
ASN88ND25224[P], 22[O], 24[C], 2[N],
ILE91CD11226[N], 6[C],
ILE91CG25724[P], 20[O], 10[N], 23[C],
ILE91CG124212[C], 6[N], 6[O],
MET92SD2626[O], 16[C], 4[N],
MET92CG2224[O], 14[C], 4[N],
MET92CE1722[N], 10[C], 5[O],
PRO93CD121[O],
MET108CG222[O],
ILE111CG23626[O], 20[C], 10[N],
ILE111CD13026[O], 14[C], 10[N],
ILE111CG124210[N], 12[C], 2[O],
ASN112CG1321[N], 8[C], 4[O],
ASN112ND21127[C], 4[O],
ASN112OD12926[N], 15[C], 8[O],
VAL116CG2222[O],
SER137OG121[O],
THR138CG23922[P], 22[C], 3[N], 12[O],
THR138OG12522[N], 15[C], 8[O],
ASP139OD11126[C], 1[N], 4[O],
ASP139OD2222[C],
ASP139CG725[C], 2[O],
SER140OG29218[C], 4[N], 7[O],
VAL141CG2626[C],
VAL141CG11121[O], 1[N], 9[C],
TYR153CE22928[O], 18[C], 3[N],
TYR153CD11924[O], 2[N], 13[C],
TYR153CZ36212[O], 4[N], 20[C],
TYR153CG822[O], 1[N], 5[C],
TYR153CD21822[N], 14[C], 2[O],
TYR153CE13123[N], 20[C], 8[O],
THR156OG1521[C], 4[O],
LYS157CE3022[N], 20[C], 8[O],
LYS157NZ3028[O], 20[C], 2[N],
LYS157CG1824[O], 2[N], 12[C],
LYS157CD2426[O], 16[C], 2[N],
VAL160CG2222[O],
ILE181CG2323[C],
SER182OG424[C],
PRO183CG37222[C], 4[N], 11[O],
PRO183CD3228[O], 20[C], 4[N],
VAL186CG13322[P], 15[C], 4[N], 12[O],
VAL186CG228214[C], 4[N], 8[O], 2[P],
THR188OG15324[P], 4[N], 26[C], 19[O],
THR188CG248222[C], 4[N], 18[O], 4[P],
GLU189CG2424[P], 14[O], 6[C],
GLU189CD2928[C], 17[O], 4[P],
GLU189OE13526[P], 10[C], 19[O],
GLU189OE22022[P], 4[C], 14[O],
LEU190CD25424[P], 22[O], 4[N], 24[C],
LEU190CG5624[P], 26[C], 4[N], 22[O],
LEU190CD164224[O], 4[N], 32[C], 4[P],
TYR191CD1824[C], 1[N], 3[O],
TYR191CD2822[N], 3[C], 3[O],
TYR191CG722[C], 2[N], 3[O],
TYR191CE2721[O], 2[N], 4[C],
TYR191CE1821[N], 5[C], 2[O],
TYR191CZ822[O], 1[N], 5[C],
GLN192OE1424[O],
GLN192CG222[O],
GLN192CD222[O],
THR193OG1624[O], 2[P],
THR193CG21822[P], 6[C], 10[O],
HIS204CD2121[O],
HIS204CE1221[C], 1[O],
HIS204ND1121[O],
HIS204NE2421[O], 1[N], 2[C],
GLU209OE2121[O],
TRP210CZ3121[O],
LEU212CG322[O], 1[C],
LEU212CD11022[O], 8[C],
SER214OG1924[P], 11[O], 2[N], 2[C],
ILE217CG12527[O], 14[C], 4[N],
ILE217CG22022[N], 15[C], 3[O],
ILE217CD12724[N], 16[C], 6[O], 1[P],
PRO240CG121[O],
PRO240CD121[O],
GLN243OE1221[O], 1[C],
Total = 125



Download csv file of statistical distribution of contacts