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 :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: 32C_B_4(4QGG) / Model_30(4QGG/B) = [9.9] Download1423.356.82MSKGFLVSLEGPEGAGKTSVLEALLPILEEKGVEVLTTREPGGVLIGEKIREVILDPSHTQMDAKTELLLYIASRRQHLVEKVLPALEAGKLVIMDRFIDSSVAYQGFGRGLDIEAIDWLNQFATDGLKPDLTLYFDIEVEEGLARIAANSDREVNRLDLEGLDLHKKVRQGYLSLLDKEGNRIVKIDASLPLEQVVETTNAVLFDGMGLAK
Complex: 0YB_A_3(4GFD) / Model_5(4GFD/A) = [9.6] Download1464.133.62MSKGFLVSLEGPEGAGKTSVLEALLPILEEKGVEVLTTREPGGVLIGEKIREVILDPSHTQMDAKTELLLYIASRRQHLVEKVLPALEAGKLVIMDRFIDSSVAYQGFGRGLDIEAIDWLNQFATDGLKPDLTLYFDIEVEEGLARIAANSDREVNRLDLEGLDLHKKVRQGYLSLLDKEGNRIVKIDASLPLEQVVETTNAVLFDGMGLAK
Complex: 13Y_A_3(4HDC) / Model_6(4HDC/A) = [9.2] Download1358.84-1.15MSKGFLVSLEGPEGAGKTSVLEALLPILEEKGVEVLTTREPGGVLIGEKIREVILDPSHTQMDAKTELLLYIASRRQHLVEKVLPALEAGKLVIMDRFIDSSVAYQGFGRGLDIEAIDWLNQFATDGLKPDLTLYFDIEVEEGLARIAANSDREVNRLDLEGLDLHKKVRQGYLSLLDKEGNRIVKIDASLPLEQVVETTNAVLFDGMGLAK
Complex: 43N_B_4(4XWA) / Model_28(4XWA/B) = [9.2] Download1526.996.82MSKGFLVSLEGPEGAGKTSVLEALLPILEEKGVEVLTTREPGGVLIGEKIREVILDPSHTQMDAKTELLLYIASRRQHLVEKVLPALEAGKLVIMDRFIDSSVAYQGFGRGLDIEAIDWLNQFATDGLKPDLTLYFDIEVEEGLARIAANSDREVNRLDLEGLDLHKKVRQGYLSLLDKEGNRIVKIDASLPLEQVVETTNAVLFDGMGLAK
Complex: 32E_B_4(4QGH) / Model_29(4QGH/B) = [9.1] Download1100.473.62MSKGFLVSLEGPEGAGKTSVLEALLPILEEKGVEVLTTREPGGVLIGEKIREVILDPSHTQMDAKTELLLYIASRRQHLVEKVLPALEAGKLVIMDRFIDSSVAYQGFGRGLDIEAIDWLNQFATDGLKPDLTLYFDIEVEEGLARIAANSDREVNRLDLEGLDLHKKVRQGYLSLLDKEGNRIVKIDASLPLEQVVETTNAVLFDGMGLAK
Consensus
[pKd Mean = 9.40]		-1374
(s=147)		3
(s=3)		MSKGFLVSLEGPEGAGKTSVLEALLPILEEKGVEVLTTREPGGVLIGEKIREVILDPSHTQMDAKTELLLYIASRRQHLVEKVLPALEAGKLVIMDRFIDSSVAYQGFGRGLDIEAIDWLNQFATDGLKPDLTLYFDIEVEEGLARIAANSDREVNRLDLEGLDLHKKVRQGYLSLLDKEGNRIVKIDASLPLEQVVETTNAVLFDGMGLAK



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]
GLU10OE11091711[N], 16[O], 81[C], 1[F],
GLU10CD74174[N], 54[C], 16[O],
GLU10OE21191725[N], 77[C], 17[O],
PRO12CG1171[O],
PRO12CD2172[O],
GLU13CG1401799[C], 23[O], 14[N], 4[P],
GLU13OE1154174[P], 1[F], 105[C], 27[O], 17[N],
GLU13OE22041724[N], 30[O], 144[C], 1[F], 4[P], 1[S],
GLU13CD168174[P], 1[F], 1[S], 27[O], 119[C], 16[N],
LYS17CG9172[P], 7[O],
LYS17NZ741719[O], 50[C], 1[N], 4[P],
LYS17CD16173[P], 13[O],
LYS17CE461726[C], 16[O], 4[P],
THR18CG29176[O], 3[P],
THR18OG1161712[O], 1[C], 3[P],
ARG39CD112171[F], 3[P], 1[N], 32[O], 75[C],
ARG39CG631739[C], 20[O], 3[P], 1[F],
ARG39NE87171[F], 3[P], 1[N], 30[O], 52[C],
ARG39CZ45173[P], 1[F], 22[C], 19[O],
GLU40OE1107177[N], 83[C], 17[O],
GLU40CG1321717[O], 106[C], 2[N], 1[B], 1[F],
GLU40OE2164171[B], 22[N], 120[C], 16[O],
GLU40CD134171[B], 7[N], 104[C], 17[O],
PRO41CD252172[P], 2[F], 17[N], 169[C], 55[O],
PRO41CG2271716[N], 148[C], 53[O], 1[F], 2[P],
GLU48OE29179[O],
GLU48OE1241715[O], 9[C],
GLU48CD7177[O],
ILE50CG2511744[C],
ILE50CG1171711[C],
ILE50CD110179[C], 1[B],
ARG51CZ247177[N], 52[O], 174[C], 4[P], 4[F],
ARG51NE220174[F], 3[P], 48[O], 153[C], 5[N],
ARG51CD202172[P], 4[F], 3[N], 144[C], 42[O],
ARG51CG201174[F], 2[P], 41[O], 146[C], 1[N],
ILE54CD1223174[F], 20[N], 155[C], 37[O],
ILE54CG1170173[F], 13[N], 20[O], 127[C],
ILE54CG2337171[S], 4[F], 240[C], 50[O], 35[N],
LEU55CG2691710[N], 46[O], 199[C], 2[P], 4[F], 1[S],
LEU55CD125717192[C], 45[O], 7[N], 4[F], 2[P],
LEU55CD231517224[C], 53[O], 23[N], 1[S], 4[F], 3[P],
PRO57CD111711[C],
PRO57CG17172[O], 15[C],
MET62CE2172[C],
MET62SD2172[C],
GLU67OE1156173[F], 1[S], 27[O], 88[C], 37[N],
GLU67OE2143171[S], 3[F], 27[N], 91[C], 21[O],
GLU67CD1531720[O], 91[C], 38[N], 3[F], 1[S],
GLU67CG148171[S], 3[F], 88[C], 21[O], 1[B], 28[N],
LEU68CG241713[O], 1[C], 10[N],
LEU68CD1711716[N], 27[C], 28[O],
LEU70CG9178[C], 1[B],
LEU70CD29178[C], 1[B],
LEU70CD19171[B], 8[C],
TYR71CD13311749[O], 228[C], 43[N], 3[F], 1[S],
TYR71CE1387173[F], 1[S], 56[O], 277[C], 43[N],
TYR71CD2366171[S], 4[F], 43[N], 260[C], 51[O],
TYR71CE24211745[N], 62[O], 301[C], 1[P], 4[F], 1[S],
TYR71CZ4221744[N], 310[C], 56[O], 1[S], 4[F],
TYR71CG332173[F], 1[S], 50[O], 229[C], 42[N],
ILE72CG1161714[O], 2[C],
ILE72CD128174[N], 12[O], 12[C],
ILE72CG25172[C], 3[O],
SER74OG117172[N], 21[O], 87[C],
ARG75NE1061717[O], 72[C], 17[N],
ARG75CZ1501731[N], 101[C], 18[O],
ARG75CD651746[C], 17[O], 2[N],
ARG75CG331716[O], 17[C],
HIS78ND11171[C],
MET95SD5175[C],
MET95CG4174[C],
MET95CE3173[C],
ASP96OD225171[F], 4[P], 15[O], 5[C],
ASP96CG26171[F], 4[P], 15[O], 6[C],
ASP96OD162174[P], 1[F], 16[O], 41[C],
ARG97NE339171[S], 4[P], 1[F], 230[C], 56[O], 47[N],
ARG97CZ286174[P], 1[F], 183[C], 52[O], 46[N],
ARG97CG28717190[C], 48[O], 44[N], 4[P], 1[F],
ARG97CD3481747[N], 60[O], 235[C], 4[P], 2[F],
PHE98CD123172[N], 4[O], 17[C],
PHE98CD25171[O], 4[C],
PHE98CE15175[C],
PHE98CG25172[N], 19[C], 4[O],
ILE99CG115175[C], 10[O],
ILE99CG213177[O], 6[C],
ILE99CD11171[O],
SER101OG2541748[O], 166[C], 37[N], 2[P], 1[F],
SER102OG1641733[N], 99[C], 32[O],
TYR105CD1268171[F], 47[N], 45[O], 175[C],
TYR105CZ280171[F], 4[P], 1[S], 47[N], 44[O], 183[C],
TYR105CE1273172[P], 1[F], 47[N], 48[O], 175[C],
TYR105CE228217187[C], 42[O], 47[N], 1[S], 4[P], 1[F],
TYR105CD2290171[S], 1[F], 46[N], 193[C], 49[O],
TYR105CG281171[F], 1[S], 45[O], 188[C], 46[N],
GLN106CD2201740[O], 136[C], 43[N], 1[F],
GLN106OE1221171[F], 137[C], 40[O], 43[N],
GLN106CG1551732[O], 89[C], 34[N],
GLN106NE2274171[S], 3[F], 185[C], 42[O], 43[N],
ARG110CZ43174[N], 18[O], 21[C],
ARG110CD211714[O], 6[C], 1[N],
ARG110CG281713[C], 13[O], 2[N],
ARG110NE39174[N], 15[O], 20[C],
ILE117CG2231714[O], 1[C], 8[N],
ASN121OD1311711[C], 15[O], 5[N],
ASN121ND2251711[C], 11[O], 3[N],
ASN121CG20179[C], 11[O],
ILE147CG14173[O], 1[P],
ILE147CD15174[O], 1[P],
ILE147CG22171[P], 1[O],
VAL155CG11171[N],
ASN156ND246171[P], 1[F], 10[O], 28[C], 6[N],
ASN156OD135179[O], 19[C], 5[N], 1[P], 1[F],
ASN156CG40171[P], 1[F], 25[C], 9[O], 4[N],
ARG157CD6175[O], 1[P],
ARG157CZ8176[O], 2[P],
ARG157CG3171[P], 2[O],
ARG157NE7175[O], 2[P],
LEU158CD1921716[N], 17[O], 57[C], 1[F], 1[P],
LEU158CG80171[P], 1[F], 12[O], 50[C], 16[N],
LEU158CD276171[F], 15[N], 50[C], 10[O],
ASP159OD233171[P], 4[N], 20[C], 8[O],
ASP159CG33171[P], 7[O], 21[C], 4[N],
ASP159OD1411726[C], 10[O], 4[N], 1[P],
GLU161OE111175[O], 5[C], 1[P],
GLU161OE215172[P], 5[C], 8[O],
GLU161CD14177[O], 5[C], 2[P],
GLU161CG10173[C], 6[O], 1[P],
LEU165CD22172[O],
HIS166NE214171[P], 3[N], 5[C], 5[O],
HIS166ND111174[C], 4[O], 3[N],
HIS166CE120174[N], 11[C], 5[O],
HIS166CD28174[O], 3[C], 1[N],
HIS166CG4172[O], 1[C], 1[N],
VAL169CG139176[O], 31[C], 2[N],
VAL169CG257172[N], 16[O], 39[C],
TYR173CZ441710[N], 34[C],
TYR173CE29171[O], 8[C],
TYR173CE11171[C],
Total = 138



Download csv file of statistical distribution of contacts