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 :C4_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 C4_S1
Complex: NAD_A_6(1DQS) / Model_64(1DQS/A) = [10.3] Download1302.6713.11MLTVHVDNQKYDIHIEKGALEQAGSWLQTIWRPQKVAVITDTNVAPLYAEKIMFQLRQANFEPVLSIVPAGETSKSLEQAAELYDFLADNDFTRSDGILALGGGMVGDLAAFVASTFMRGIHFVQIPTTLLAQVDSSIGGKTAVNTNKAKNLVGTFSQPAGVLIDPEVLKTLPVRRLREGIAEIIKSAAIADATLWKQLNELKDEKDLLEHAVPIITATLEIKRKVVEEDVFDQGNRLILNFGHTIGHAIENTAGYGVVSHGEGVAIGMVAITSHAEKIGLSPTGSTAALERILQKFHLPITYDLSHPDELFHAITHDKKARGSQLNIILLEKIGQAKIVPVPTETFKDYLGGL
Complex: ADP_C_13(1NVF) / Model_26(1NVF/C) = [4.1] Download953.8432.58MLTVHVDNQKYDIHIEKGALEQAGSWLQTIWRPQKVAVITDTNVAPLYAEKIMFQLRQANFEPVLSIVPAGETSKSLEQAAELYDFLADNDFTRSDGILALGGGMVGDLAAFVASTFMRGIHFVQIPTTLLAQVDSSIGGKTAVNTNKAKNLVGTFSQPAGVLIDPEVLKTLPVRRLREGIAEIIKSAAIADATLWKQLNELKDEKDLLEHAVPIITATLEIKRKVVEEDVFDQGNRLILNFGHTIGHAIENTAGYGVVSHGEGVAIGMVAITSHAEKIGLSPTGSTAALERILQKFHLPITYDLSHPDELFHAITHDKKARGSQLNIILLEKIGQAKIVPVPTETFKDYLGGL
Consensus
[pKd Mean = 7.20]		-1128
(s=174)		22
(s=9)		MLTVHVDNQKYDIHIEKGALEQAGSWLQTIWRPQKVAVITDTNVAPLYAEKIMFQLRQANFEPVLSIVPAGETSKSLEQAAELYDFLADNDFTRSDGILALGGGMVGDLAAFVASTFMRGIHFVQIPTTLLAQVDSSIGGKTAVNTNKAKNLVGTFSQPAGVLIDPEVLKTLPVRRLREGIAEIIKSAAIADATLWKQLNELKDEKDLLEHAVPIITATLEIKRKVVEEDVFDQGNRLILNFGHTIGHAIENTAGYGVVSHGEGVAIGMVAITSHAEKIGLSPTGSTAALERILQKFHLPITYDLSHPDELFHAITHDKKARGSQLNIILLEKIGQAKIVPVPTETFKDYLGGL



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]
LEU20CD1121[N],
THR40OG1924[C], 2[O], 3[N],
ASP41OD241219[C], 2[P], 14[O], 6[N],
ASP41CG36216[C], 2[P], 12[O], 6[N],
ASP41OD138220[C], 1[P], 10[O], 7[N],
THR42OG1121[O],
THR42CG2121[O],
ASN43ND23426[N], 18[C], 1[P], 9[O],
ASN43CG3128[O], 17[C], 6[N],
ASN43OD12224[N], 6[O], 12[C],
VAL44CG13326[O], 17[C], 10[N],
VAL44CG23527[O], 18[C], 10[N],
LEU47CD12021[O], 9[C], 10[N],
LEU47CG1327[C], 6[N],
LEU47CD2522[C], 3[N],
TYR48CD220210[N], 10[C],
TYR48CD1724[N], 3[C],
TYR48CZ1628[N], 8[C],
TYR48CE220210[N], 10[C],
TYR48CE11024[N], 6[C],
TYR48CG1226[N], 6[C],
GLU72CD1221[N], 5[C], 6[O],
GLU72CG823[O], 5[C],
GLU72OE21021[N], 5[C], 4[O],
GLU72OE11827[C], 2[P], 8[O], 1[N],
LYS75CG825[C], 3[O],
LYS75CE1722[N], 7[O], 8[C],
LYS75CD1527[C], 7[O], 1[N],
LYS75NZ1822[N], 11[C], 5[O],
LEU101CD1121[N],
LEU101CG222[N],
MET105CE2823[P], 10[C], 15[O],
MET105SD22212[O], 8[C], 2[P],
MET105CG3124[P], 10[C], 17[O],
VAL106CG1321[P], 2[O],
VAL106CG21829[O], 2[P], 6[C], 1[N],
ASP108OD219211[C], 6[O], 2[N],
ASP108CG1922[N], 6[O], 11[C],
ASP108OD11822[N], 5[O], 11[C],
GLN125CD121[N],
GLN125NE2321[N], 1[C], 1[O],
THR128CG220210[N], 10[C],
THR128OG147213[O], 4[P], 20[C], 10[N],
THR129OG14526[N], 4[P], 18[C], 17[O],
THR129CG255210[N], 4[P], 21[C], 20[O],
LEU131CG3121[N], 4[P], 12[C], 14[O],
LEU131CD13221[N], 16[O], 11[C], 4[P],
LEU131CD235217[O], 4[P], 12[C], 2[N],
GLN133NE2222[N],
GLN133CD121[N],
VAL134CG2121[C],
ASP135OD21323[O], 8[C], 2[N],
ASP135OD11127[C], 2[O], 2[N],
ASP135CG1127[C], 2[O], 2[N],
SER136OG31211[C], 4[P], 14[O], 2[N],
ILE138CG2121[O],
LYS141NZ321[O], 1[C], 1[N],
LYS141CD621[N], 4[C], 1[O],
LYS141CE422[C], 1[O], 1[N],
LYS141CG621[N], 4[C], 1[O],
THR142OG1121[N],
THR142CG2221[N], 1[C],
ASN145CG422[C], 2[O],
ASN145ND2622[O], 4[C],
ASN145OD1522[O], 3[C],
LYS150CG422[O], 2[C],
LYS150NZ1421[N], 4[O], 9[C],
LYS150CE1221[N], 3[O], 8[C],
LYS150CD721[N], 4[C], 2[O],
ASN151CG1622[N], 4[O], 10[C],
ASN151ND21624[O], 10[C], 2[N],
ASN151OD11328[C], 3[O], 2[N],
VAL168CG21226[C], 6[N],
VAL168CG11026[N], 4[C],
LEU169CD2724[N], 3[C],
LEU169CG322[N], 1[C],
THR171CG21428[C], 6[N],
THR171OG121210[N], 11[C],
LEU172CD149210[N], 4[P], 20[C], 15[O],
LEU172CG3828[O], 1[P], 19[C], 10[N],
LEU172CD23328[O], 1[P], 14[C], 10[N],
PRO173CD3828[O], 20[C], 10[N],
PRO173CG37220[C], 7[O], 10[N],
ARG176CZ45220[O], 4[P], 16[C], 5[N],
ARG176CG5129[N], 4[P], 20[C], 18[O],
ARG176NE4826[N], 20[O], 18[C], 4[P],
ARG176CD50220[O], 4[P], 20[C], 6[N],
LEU177CD2121[N],
GLU179CG1823[P], 4[C], 11[O],
GLU179CD27215[O], 8[C], 4[P],
GLU179OE12924[P], 8[C], 17[O],
GLU179OE23221[N], 4[P], 10[C], 17[O],
GLU183OE1725[C], 1[O], 1[N],
GLU183CD1121[N], 2[O], 8[C],
GLU183CG1221[N], 4[O], 7[C],
GLU183OE21721[N], 5[O], 11[C],
LYS186CE222[C],
LYS186NZ524[C], 1[O],
LYS223CG221[C], 1[O],
LYS223CD624[C], 1[O], 1[N],
LYS223CE721[N], 1[O], 5[C],
LYS223NZ926[C], 1[O], 2[N],
VAL227CG2121[O],
ARG237NE221[C], 1[O],
ARG237CZ321[C], 1[O], 1[N],
LEU240CD1121[O],
ASN241ND2321[O], 2[C],
HIS244ND1323[C],
HIS244NE21122[O], 8[C], 1[N],
HIS244CE1524[C], 1[N],
HIS244CG323[C],
HIS244CD2927[C], 1[O], 1[N],
HIS248ND1221[C], 1[O],
HIS248CG221[O], 1[C],
HIS248NE21228[C], 3[O], 1[N],
HIS248CD2721[N], 2[O], 4[C],
HIS248CE1921[N], 1[O], 7[C],
GLU251OE11021[N], 3[O], 6[C],
GLU251OE21221[N], 6[C], 5[O],
GLU251CD923[O], 6[C],
GLU251CG422[O], 2[C],
TYR256CD2121[O],
TYR256CE2121[O],
VAL259CG1925[O], 2[C], 2[P],
VAL259CG2423[O], 1[P],
SER260OG321[P], 1[C], 1[O],
HIS261CG2229[O], 2[P], 10[C], 1[N],
HIS261CD22321[N], 2[P], 11[C], 9[O],
HIS261NE21921[N], 7[O], 11[C],
HIS261ND117210[C], 6[O], 1[N],
HIS261CE117211[C], 5[O], 1[N],
VAL265CG2421[O], 3[C],
Total = 132



Download csv file of statistical distribution of contacts