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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: COA_A_11(2NU7) / Model_5(2NU7/A) = [8.8] Download1814.3514.24MSVLINKDTKVLVQGFTGKNGTFHSAQALDYGTKVVGGVTPGKGGTTHLDLPVFNTMKEAVRETNADASVIYVPAPFVLDSIVEAVDSGVGLIVVITEGVPTIDMLKAKRYLETNGNGTRLVGPNCPGVITPGECKIGIMPGHIHQPGRIGIISRSGTLTYEAVAQTTKLGLGQSTCIGIGGDPIPGMNQIEALQLFQDDPDTDAIIMIGEIGGTAEEEAAEFIKSNVTKPVVGYIAGVTAPKGKRMGHAGAIISGGQGTAEEKFAAFEKAGMAYTRSPAELGSTMLQVLKEKGLA
Consensus
[pKd Mean = 8.80]		-1814
(s=0)		14
(s=0)		MSVLINKDTKVLVQGFTGKNGTFHSAQALDYGTKVVGGVTPGKGGTTHLDLPVFNTMKEAVRETNADASVIYVPAPFVLDSIVEAVDSGVGLIVVITEGVPTIDMLKAKRYLETNGNGTRLVGPNCPGVITPGECKIGIMPGHIHQPGRIGIISRSGTLTYEAVAQTTKLGLGQSTCIGIGGDPIPGMNQIEALQLFQDDPDTDAIIMIGEIGGTAEEEAAEFIKSNVTKPVVGYIAGVTAPKGKRMGHAGAIISGGQGTAEEKFAAFEKAGMAYTRSPAELGSTMLQVLKEKGLA



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]
GLN14CD714[C], 3[N],
GLN14OE1512[C], 3[N],
GLN14CG714[C], 3[N],
GLN14NE2814[N], 4[C],
THR17OG11717[C], 2[N], 1[P], 7[O],
THR17CG21011[P], 5[O], 4[C],
LYS19CD1012[P], 7[O], 1[C],
LYS19CG1117[O], 2[P], 2[C],
LYS19CE715[O], 2[P],
LYS19NZ514[O], 1[P],
ASN20ND223110[C], 2[P], 1[N], 10[O],
ASN20OD12119[C], 9[O], 2[P], 1[N],
ASN20CG23110[O], 2[P], 1[N], 10[C],
THR22OG1711[P], 6[O],
HIS24CG111[C],
HIS24CD2311[O], 2[C],
HIS24NE2212[C],
VAL39CG1814[C], 4[N],
VAL39CG2311[C], 2[N],
THR40OG12211[P], 4[N], 7[O], 10[C],
THR40CG222110[C], 1[P], 4[N], 7[O],
PRO41CD2019[C], 5[O], 5[N], 1[P],
PRO41CG1415[N], 2[O], 7[C],
LYS43CD812[C], 1[P], 5[O],
LYS43CE913[C], 5[O], 1[P],
LYS43CG711[P], 5[O], 1[C],
LYS43NZ1011[P], 5[O], 4[C],
HIS48NE2111[O],
HIS48ND1111[O],
HIS48CG111[O],
HIS48CE1111[O],
HIS48CD2111[O],
VAL53CG1111[O],
MET57CG513[N], 2[C],
MET57SD412[C], 2[N],
ILE71CG1211[C], 1[N],
ILE71CD1211[N], 1[C],
ILE71CG21016[C], 3[N], 1[O],
TYR72CD2514[C], 1[O],
TYR72CE2212[C],
TYR72CG1711[N], 1[P], 6[O], 9[C],
TYR72CE11413[O], 2[N], 9[C],
TYR72CD118110[C], 5[O], 1[P], 2[N],
TYR72CZ414[C],
VAL73CG22215[N], 4[O], 13[C],
VAL73CG12415[N], 6[O], 13[C],
PRO74CG34115[C], 13[O], 3[P], 3[N],
PRO74CD3815[N], 3[P], 14[O], 16[C],
PRO76CG111[O],
PRO76CD412[C], 2[O],
PHE77CZ913[N], 6[C],
PHE77CD218110[C], 5[N], 3[O],
PHE77CD1914[N], 5[C],
PHE77CE21519[C], 3[O], 3[N],
PHE77CG1415[N], 2[O], 7[C],
PHE77CE1714[C], 3[N],
VAL78CG2614[C], 2[O],
ASP80OD1311[C], 2[N],
ASP80CG513[N], 2[C],
ASP80OD2914[N], 5[C],
SER81OG1215[N], 1[O], 6[C],
GLU84CD613[N], 3[C],
GLU84CG412[N], 2[C],
GLU84OE2412[C], 2[N],
GLU84OE1814[C], 4[N],
VAL95CG1211[O], 1[C],
ILE96CG217111[C], 1[S], 2[N], 3[O],
ILE96CD1615[C], 1[N],
ILE96CG11312[N], 2[O], 9[C],
THR97OG11413[O], 2[N], 9[C],
THR97CG21419[C], 2[N], 3[O],
GLU98CG1312[N], 3[O], 7[C], 1[S],
GLU98OE11217[C], 3[O], 2[N],
GLU98OE2814[C], 2[N], 2[O],
GLU98CD1116[C], 3[O], 2[N],
VAL100CG2111[O],
ASN125CG1011[S], 5[C], 2[O], 2[N],
ASN125OD11116[C], 1[S], 2[N], 2[O],
ASN125ND2815[C], 1[S], 1[N], 1[O],
CYS126SG413[C], 1[N],
PRO127CD613[C], 1[S], 1[N], 1[O],
PRO127CG513[C], 1[S], 1[N],
ILE139CG1815[C], 1[S], 1[N], 1[O],
ILE139CG21011[S], 6[C], 1[O], 2[N],
ILE139CD11016[C], 1[S], 2[N], 1[O],
MET140CG211[C], 1[S],
SER156OG211[S], 1[C],
THR158OG1211[S], 1[C],
THR158CG2211[C], 1[S],
TYR161CZ211[S], 1[C],
TYR161CE1211[C], 1[S],
TYR161CD2111[S],
TYR161CE2211[S], 1[C],
TYR161CD1111[S],
HIS249CG211[C], 1[S],
HIS249CD2511[S], 2[C], 1[O], 1[N],
HIS249ND1111[S],
HIS249NE2511[O], 1[N], 1[S], 2[C],
HIS249CE1312[C], 1[S],
Total = 99



Download csv file of statistical distribution of contacts