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 :C6_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 C6_S1
Complex: GDP_B_6(4FKY) / Model_117(4FKY/B) = [6.5] Download1374.3112.48MEQTFFIIKPDGVKRGLVGEVLKRIEQRGFTIEKLEFRSQVSEELIDQHYQDLVGQSFYPPIREFMTSGPVLVGVISGPKVIETWRTMMGATRPEEALPGTIRGDFAKAAGENEIIQNVVHGSDSEESAKREIALWF
Complex: ADP_C_6(4UOH) / Model_21(4UOH/C) = [6.3] Download1087.5410.83MEQTFFIIKPDGVKRGLVGEVLKRIEQRGFTIEKLEFRSQVSEELIDQHYQDLVGQSFYPPIREFMTSGPVLVGVISGPKVIETWRTMMGATRPEEALPGTIRGDFAKAAGENEIIQNVVHGSDSEESAKREIALWF
Complex: DAT_A_4(4UOF) / Model_1(4UOF/A) = [6.2] Download1210.0110.86MEQTFFIIKPDGVKRGLVGEVLKRIEQRGFTIEKLEFRSQVSEELIDQHYQDLVGQSFYPPIREFMTSGPVLVGVISGPKVIETWRTMMGATRPEEALPGTIRGDFAKAAGENEIIQNVVHGSDSEESAKREIALWF
Complex: DGI_G_7(1S59) / Model_87(1S59/A) = [5.4] Download1025.4119.62MEQTFFIIKPDGVKRGLVGEVLKRIEQRGFTIEKLEFRSQVSEELIDQHYQDLVGQSFYPPIREFMTSGPVLVGVISGPKVIETWRTMMGATRPEEALPGTIRGDFAKAAGENEIIQNVVHGSDSEESAKREIALWF
Complex: CDP_C_9(4FKX) / Model_119(4FKX/C) = [5.3] Download1069.2214.00MEQTFFIIKPDGVKRGLVGEVLKRIEQRGFTIEKLEFRSQVSEELIDQHYQDLVGQSFYPPIREFMTSGPVLVGVISGPKVIETWRTMMGATRPEEALPGTIRGDFAKAAGENEIIQNVVHGSDSEESAKREIALWF
Consensus
[pKd Mean = 5.94]
-1153
(s=126)
13
(s=3)
MEQTFFIIKPDGVKRGLVGEVLKRIEQRGFTIEKLEFRSQVSEELIDQHYQDLVGQSFYPPIREFMTSGPVLVGVISGPKVIETWRTMMGATRPEEALPGTIRGDFAKAAGENEIIQNVVHGSDSEESAKREIALWF



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]
ILE7CG2171[O],
LYS9CE9576[N], 34[C], 48[O], 7[P],
LYS9NZ135749[C], 62[O], 13[P], 11[N],
LYS9CG36717[O], 19[C],
LYS9CD58734[C], 24[O],
ASP11OD1474[O],
ASP11OD2474[O],
HIS49CD225712[O], 13[C],
HIS49CE1872[C], 5[O], 1[P],
HIS49NE24072[P], 14[C], 24[O],
HIS49CG272[C],
HIS49ND1271[O], 1[C],
TYR50CG8471[N], 36[C], 41[O], 6[P],
TYR50CD1121713[P], 43[C], 58[O], 7[N],
TYR50CE1133714[P], 45[C], 65[O], 9[N],
TYR50CZ11678[N], 12[P], 41[C], 55[O],
TYR50CE27975[P], 35[O], 35[C], 4[N],
TYR50CD268730[O], 34[C], 4[P],
ASP52OD1771[C], 5[O], 1[P],
ASP52OD21773[P], 1[C], 13[O],
ASP52CG1072[P], 7[O], 1[C],
LEU53CD2122712[P], 52[C], 45[O], 13[N],
LEU53CG122748[O], 50[C], 12[P], 12[N],
LEU53CD1153714[P], 65[O], 57[C], 17[N],
GLN56CD3778[O], 19[C], 10[N],
GLN56CG67729[C], 19[O], 1[P], 18[N],
GLN56NE2371[N], 1[O], 1[C],
GLN56OE15078[O], 25[C], 17[N],
SER57OG32713[N], 3[O], 16[C],
PHE58CG116728[N], 1[P], 23[O], 64[C],
PHE58CE114176[P], 64[C], 43[O], 28[N],
PHE58CD113175[P], 35[O], 63[C], 28[N],
PHE58CD212271[P], 26[O], 67[C], 28[N],
PHE58CZ149728[N], 48[O], 67[C], 6[P],
PHE58CE213376[P], 32[O], 67[C], 28[N],
TYR59CD1575[O],
PRO61CD671[C], 1[O], 4[N],
PRO61CG1175[C], 1[O], 5[N],
ILE62CG1123728[O], 67[C], 28[N],
ILE62CD1127728[N], 1[P], 67[C], 31[O],
ILE62CG2110720[N], 2[P], 60[C], 28[O],
PHE65CE2773[O], 2[C], 2[N],
PHE65CD1371[C], 2[N],
PHE65CD2874[O], 2[C], 2[N],
PHE65CZ171[N],
PHE65CE1171[N],
PHE65CG471[O], 1[C], 2[N],
MET66SD35721[C], 14[O],
MET66CG36724[C], 12[O],
MET66CE1476[C], 8[O],
ARG86NE50736[O], 14[P],
ARG86CD3477[P], 27[O],
ARG86CG25718[O], 7[P],
ARG86CZ68714[P], 1[C], 53[O],
MET89SD3077[P], 23[O],
MET89CG878[O],
MET89CE29722[O], 1[C], 6[P],
THR92OG1143714[P], 51[C], 67[O], 11[N],
THR92CG2178725[N], 14[P], 66[C], 73[O],
ARG93NE28714[C], 14[N],
ARG93CZ28713[N], 1[O], 14[C],
ARG93CD31717[C], 2[O], 12[N],
ARG93CG48719[N], 2[O], 27[C],
PRO94CG471[C], 3[O],
PRO94CD1777[C], 10[O],
ARG103CD4477[P], 11[C], 26[O],
ARG103NE62716[C], 39[O], 7[P],
ARG103CZ83744[O], 28[C], 11[P],
ARG103CG979[O],
GLN117CG272[O],
GLN117NE2171[O],
GLN117CD171[O],
ASN118CG128716[N], 9[P], 52[C], 51[O],
ASN118OD111777[P], 49[O], 50[C], 11[N],
ASN118ND2162769[O], 61[C], 14[P], 18[N],
VAL120CG213713[O],
HIS121NE24876[C], 34[O], 8[P],
HIS121CD239728[O], 4[C], 7[P],
HIS121ND197758[O], 25[C], 14[P],
HIS121CG78712[P], 20[C], 46[O],
HIS121CE186714[P], 51[O], 21[C],
ASP124OD120715[O], 5[P],
ASP124OD264749[O], 1[C], 14[P],
ASP124CG56742[O], 14[P],
SER128OG171[O],
GLU132OE1777[O],
GLU132OE213713[O],
GLU132CD575[O],
Total = 88



Download csv file of statistical distribution of contacts