Binding Site Information :
Doc...
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 :C6_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C6_S1
Complex: NCN_A_3(4I9A) / Model_102(4I9A/A) = [3.7] Download914.98-0.88MSIPQSLLEQSIQINIQQALQEDIGDGDITAMLTPEDEQATATIISREDMVLAGQPWVNALISAYDNTVQVTWLKQEGDRVAANEAFLKLAGSARSLLTVERPALNFIQTLSAVATKTAEYVQHLEGLNTKLLDTRKTLPGLRIAQKYAVTVGGGQNHRLGLFDAFLIKENHIMAAGGIAQAIAKAHQIAPGKPVEVEVETWDELNQALEAGADIVMLDNFSQQQMIDAVKHVAGRCKLEASGNITIENLREVATTGVDYISMGVLTKDVKAVDLSMRFNA
Complex: NTM_M_13(2B7N) / Model_14(2B7N/A) = [3.4] Download564.61-4.40MSIPQSLLEQSIQINIQQALQEDIGDGDITAMLTPEDEQATATIISREDMVLAGQPWVNALISAYDNTVQVTWLKQEGDRVAANEAFLKLAGSARSLLTVERPALNFIQTLSAVATKTAEYVQHLEGLNTKLLDTRKTLPGLRIAQKYAVTVGGGQNHRLGLFDAFLIKENHIMAAGGIAQAIAKAHQIAPGKPVEVEVETWDELNQALEAGADIVMLDNFSQQQMIDAVKHVAGRCKLEASGNITIENLREVATTGVDYISMGVLTKDVKAVDLSMRFNA
Complex: PHT_O_15(2B7P) / Model_63(2B7P/B) = [3.4] Download531.24-7.56MSIPQSLLEQSIQINIQQALQEDIGDGDITAMLTPEDEQATATIISREDMVLAGQPWVNALISAYDNTVQVTWLKQEGDRVAANEAFLKLAGSARSLLTVERPALNFIQTLSAVATKTAEYVQHLEGLNTKLLDTRKTLPGLRIAQKYAVTVGGGQNHRLGLFDAFLIKENHIMAAGGIAQAIAKAHQIAPGKPVEVEVETWDELNQALEAGADIVMLDNFSQQQMIDAVKHVAGRCKLEASGNITIENLREVATTGVDYISMGVLTKDVKAVDLSMRFNA
Consensus
[pKd Mean = 3.50]		-670
(s=173)		-4
(s=2)		MSIPQSLLEQSIQINIQQALQEDIGDGDITAMLTPEDEQATATIISREDMVLAGQPWVNALISAYDNTVQVTWLKQEGDRVAANEAFLKLAGSARSLLTVERPALNFIQTLSAVATKTAEYVQHLEGLNTKLLDTRKTLPGLRIAQKYAVTVGGGQNHRLGLFDAFLIKENHIMAAGGIAQAIAKAHQIAPGKPVEVEVETWDELNQALEAGADIVMLDNFSQQQMIDAVKHVAGRCKLEASGNITIENLREVATTGVDYISMGVLTKDVKAVDLSMRFNA



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]
ASP134O17315[C], 2[N],
ASP134C939[C],
THR135OG129321[C], 6[O], 2[N],
THR135N16314[C], 1[O], 1[N],
THR135C31321[C], 8[O], 2[N],
THR135CB35324[C], 9[O], 2[N],
THR135CA3032[N], 7[O], 21[C],
THR135CG237311[O], 23[C], 2[N], 1[P],
THR135O1237[C], 5[O],
ARG136O431[C], 3[O],
ARG136CD19311[C], 8[O],
ARG136NE1739[O], 8[C],
ARG136C1437[C], 7[O],
ARG136CA2431[N], 9[O], 14[C],
ARG136CB25315[C], 10[O],
ARG136CG19311[C], 8[O],
ARG136N3432[N], 11[O], 21[C],
ARG136CZ1737[C], 10[O],
LYS137CD1331[P], 8[O], 4[C],
LYS137N734[C], 3[O],
LYS137CG1335[C], 7[O], 1[N],
LYS137CB232[O],
LYS137CE1838[C], 8[O], 1[N], 1[P],
LYS137CA232[O],
LYS137NZ1331[P], 4[C], 8[O],
LYS147NZ333[O],
HIS158CD221316[C], 3[O], 2[N],
HIS158CE11933[O], 16[C],
HIS158C232[O],
HIS158CG1833[O], 15[C],
HIS158ND116313[C], 3[O],
HIS158NE22033[O], 16[C], 1[N],
HIS158CB1433[O], 11[C],
ARG159N533[O], 2[C],
ARG159CB733[C], 4[O],
ARG159CA431[C], 3[O],
ARG159C333[O],
ARG159NE1436[O], 8[C],
ARG159CG1237[C], 5[O],
ARG159CD1336[O], 7[C],
ARG159O533[O], 2[C],
ARG159CZ1436[O], 8[C],
GLY161O232[O],
LEU162CD2131[O],
LEU162CD1131[O],
LEU167CD23232[N], 8[O], 22[C],
LEU167CD1937[C], 2[O],
LEU167CG1736[O], 11[C],
LEU167CB1035[O], 5[C],
LYS169CB131[O],
LYS169CE1431[N], 6[O], 7[C],
LYS169CG332[O], 1[C],
LYS169CD634[O], 2[C],
LYS169NZ1337[O], 6[C],
GLU196OE2333[C],
GLU196OE1333[C],
GLU198CG131[O],
GLU198OE21431[N], 5[O], 8[C],
GLU198CD831[N], 3[C], 4[O],
GLU198OE11735[O], 11[C], 1[N],
GLU198CB131[O],
MET217SD2132[N], 3[O], 16[C],
MET217CE23320[C], 1[O], 2[N],
MET217CG731[N], 1[O], 5[C],
ASP219OD1833[O], 5[C],
ASP219CB432[O], 2[C],
ASP219OD2432[O], 2[C],
ASP219CA131[O],
ASP219CG532[O], 3[C],
ASN220ND2232[O],
ASN220N131[O],
ASN220CG232[O],
ASN220OD1432[O], 2[C],
GLU240CD1039[C], 1[N],
GLU240OE112311[C], 1[N],
GLU240OE21431[N], 13[C],
GLU240CG333[C],
SER242CA732[O], 5[C],
SER242OG2231[P], 2[N], 6[O], 13[C],
SER242CB1731[N], 5[O], 11[C],
SER242C934[O], 4[C], 1[P],
SER242O332[C], 1[O],
GLY243O232[O],
GLY243C533[O], 1[C], 1[P],
GLY243CA931[P], 3[C], 5[O],
GLY243N1031[P], 4[C], 5[O],
ASN244CB131[O],
ASN244CG131[O],
ASN244OD1131[O],
ASN244CA332[O], 1[P],
ASN244N634[O], 1[C], 1[P],
ASN244C232[O],
ILE245N332[O], 1[P],
ILE245CG1131[O],
ILE245CD1131[O],
ILE245O332[O], 1[P],
ILE245C131[O],
ILE245CB131[O],
ILE245CA131[O],
SER262CB1232[N], 10[C],
SER262OG2032[N], 1[O], 17[C],
SER262CA636[C],
SER262C331[O], 2[C],
SER262O631[P], 2[O], 3[C],
MET263CA531[P], 1[C], 3[O],
MET263N331[O], 1[C], 1[P],
MET263O332[O], 1[P],
MET263CG131[O],
MET263C531[P], 1[C], 3[O],
MET263CB131[O],
GLY264CA735[O], 1[C], 1[P],
GLY264C431[P], 3[O],
GLY264O331[P], 2[O],
GLY264N831[P], 2[C], 5[O],
VAL265CG1331[P], 2[O],
VAL265N331[P], 2[O],
VAL265CA232[O],
LYS268NZ131[O],
LYS268CD131[O],
Total = 119



Download csv file of statistical distribution of contacts