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 :C1_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 C1_S1
Complex: NDP_B_5(2GN4) / Model_25(2GN4/B) = [11.8] Download1240.116.95MFKGKTILVTGGTGSIGSEIVRQLLKYEPKAIRIYSRGEEKQFYMQQELSNHTNLRFLIGDIRDSQRIDYACRDVDIIFHAAAMKHVPASEYNPMEAVKTNVMGTQNVIDAAIKNNVKHFVGISTDKVVSPTNTMGATKLLSEKLIIAANQYKGKTETIFSCVRFGNVMGSSGSVIPLFSKQIKNNKDITLTDVDMTRFMMSIPDAARLVLSAAMNSKFGETYVLKMPAINILTLAQSLIKIYNDTHDEKYRGEIKVVGIRPGEKLYEELMTTDEIERSYENDKMYIIPPHYHATDELYKDYEKIKITAYSSDATELMSGQEFIRIAKENNVVTW
Complex: NAP_B_13(2GN8) / Model_23(2GN8/B) = [11.7] Download1504.327.97MFKGKTILVTGGTGSIGSEIVRQLLKYEPKAIRIYSRGEEKQFYMQQELSNHTNLRFLIGDIRDSQRIDYACRDVDIIFHAAAMKHVPASEYNPMEAVKTNVMGTQNVIDAAIKNNVKHFVGISTDKVVSPTNTMGATKLLSEKLIIAANQYKGKTETIFSCVRFGNVMGSSGSVIPLFSKQIKNNKDITLTDVDMTRFMMSIPDAARLVLSAAMNSKFGETYVLKMPAINILTLAQSLIKIYNDTHDEKYRGEIKVVGIRPGEKLYEELMTTDEIERSYENDKMYIIPPHYHATDELYKDYEKIKITAYSSDATELMSGQEFIRIAKENNVVTW
Consensus
[pKd Mean = 11.75]		-1372
(s=132)		7
(s=0)		MFKGKTILVTGGTGSIGSEIVRQLLKYEPKAIRIYSRGEEKQFYMQQELSNHTNLRFLIGDIRDSQRIDYACRDVDIIFHAAAMKHVPASEYNPMEAVKTNVMGTQNVIDAAIKNNVKHFVGISTDKVVSPTNTMGATKLLSEKLIIAANQYKGKTETIFSCVRFGNVMGSSGSVIPLFSKQIKNNKDITLTDVDMTRFMMSIPDAARLVLSAAMNSKFGETYVLKMPAINILTLAQSLIKIYNDTHDEKYRGEIKVVGIRPGEKLYEELMTTDEIERSYENDKMYIIPPHYHATDELYKDYEKIKITAYSSDATELMSGQEFIRIAKENNVVTW



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]
THR10CG2824[C], 4[N],
THR10OG122212[C], 6[N], 4[O],
THR13OG143218[O], 4[N], 4[P], 17[C],
THR13CG22222[P], 8[C], 12[O],
SER15OG3724[P], 14[C], 3[N], 16[O],
ILE16CG235214[C], 4[P], 14[O], 3[N],
ILE16CD14924[P], 23[C], 4[N], 18[O],
ILE16CG15324[N], 21[O], 24[C], 4[P],
SER18OG323[O],
ILE20CG1222[O],
ILE20CD1824[C], 4[O],
ILE34CG2525[O],
TYR35CZ824[C], 4[N],
TYR35CE1624[N], 2[C],
TYR35CD220210[C], 2[O], 8[N],
TYR35CD1622[C], 4[N],
TYR35CG824[C], 4[N],
TYR35CE21628[C], 2[O], 6[N],
SER36OG3826[N], 12[O], 18[C], 2[P],
ARG37CZ4122[P], 18[C], 11[O], 10[N],
ARG37CG38210[O], 10[N], 2[P], 16[C],
ARG37CD38210[N], 10[O], 16[C], 2[P],
ARG37NE4222[P], 18[C], 12[O], 10[N],
LYS41NZ3222[N], 15[O], 13[C], 2[P],
LYS41CD32210[C], 4[P], 18[O],
LYS41CG1624[C], 2[P], 10[O],
LYS41CE39214[C], 4[P], 18[O], 3[N],
GLN42CG1022[P], 8[O],
GLN42CD826[O], 2[P],
GLN42NE21322[P], 2[C], 7[O], 2[N],
GLN42OE1222[O],
MET45SD222[O],
ILE59CG2222[O],
ILE59CD1323[O],
ASP61CG22210[C], 2[O], 10[N],
ASP61OD222210[C], 10[N], 2[O],
ASP61OD12222[O], 10[N], 10[C],
ILE62CD124212[C], 2[O], 10[N],
ILE62CG125212[C], 10[N], 3[O],
ILE62CG22624[O], 10[N], 12[C],
ARG63CD1226[N], 6[C],
ARG63CG1326[N], 7[C],
ARG63NE1529[C], 6[N],
ARG63CZ1026[N], 4[C],
ILE68CD1422[C], 2[N],
ILE68CG1422[N], 2[C],
HIS80ND1924[N], 2[O], 3[C],
HIS80NE2422[O], 2[C],
HIS80CG321[C], 2[O],
HIS80CE11929[C], 6[N], 4[O],
HIS80CD2522[O], 3[C],
MET84CE1024[N], 6[C],
MET84SD422[N], 2[C],
MET84CG522[N], 3[C],
LYS85CG5724[N], 23[O], 26[C], 4[P],
LYS85CE57223[O], 4[N], 4[P], 26[C],
LYS85CD58223[O], 4[N], 4[P], 27[C],
LYS85NZ5524[N], 21[O], 26[C], 4[P],
HIS86CE1521[P], 4[O],
HIS86NE2121[O],
HIS86CG121[O],
HIS86CD2121[O],
HIS86ND1421[P], 3[O],
GLU96OE1222[N],
THR100CG229214[C], 10[N], 5[O],
THR100OG120210[C], 10[N],
ASN101CG1024[C], 2[N], 4[O],
ASN101ND2824[O], 4[C],
ASN101OD12224[O], 6[N], 12[C],
ILE123CG132218[C], 2[P], 10[O], 2[N],
ILE123CD137214[O], 2[N], 2[P], 19[C],
ILE123CG24122[P], 22[C], 4[N], 13[O],
SER124OG1022[N], 2[O], 6[C],
THR125OG12724[N], 6[O], 17[C],
THR125CG22726[O], 2[N], 19[C],
ASP126OD115211[C], 2[O], 2[N],
ASP126OD2626[C],
ASP126CG727[C],
LYS127NZ1121[N], 2[O], 8[C],
LYS127CE722[O], 1[N], 4[C],
LYS127CG626[C],
LYS127CD1321[N], 2[O], 10[C],
VAL128CG1523[C], 2[O],
VAL128CG2121[C],
MET135CG422[C], 2[O],
MET135SD1722[N], 3[O], 12[C],
MET135CE1923[N], 2[O], 14[C],
THR138OG1222[O],
LYS139NZ2828[O], 2[N], 18[C],
LYS139CE2928[O], 2[N], 19[C],
LYS139CG19211[C], 6[O], 2[N],
LYS139CD2222[N], 6[O], 14[C],
SER142OG222[O],
VAL163CG1323[C],
ARG164CG424[C],
PHE165CD12324[N], 4[O], 15[C],
PHE165CG2124[O], 3[N], 14[C],
PHE165CZ4224[N], 14[O], 22[C], 2[P],
PHE165CE236222[C], 4[N], 10[O],
PHE165CD223217[C], 3[N], 3[O],
PHE165CE13624[N], 9[O], 21[C], 2[P],
ASN167OD11322[N], 2[O], 9[C],
ASN167ND21121[N], 2[O], 8[C],
ASN167CG14210[C], 2[N], 2[O],
VAL168CG23822[P], 20[C], 4[N], 12[O],
VAL168CG125210[C], 2[P], 9[O], 4[N],
SER171OG3824[N], 16[O], 14[C], 4[P],
SER172OG2824[P], 8[C], 1[N], 15[O],
SER174OG722[N], 3[O], 2[C],
MET201SD222[C],
MET201CE323[C],
ILE203CG2323[O],
ILE203CD1424[O],
ILE203CG1521[N], 4[O],
MET227CE121[C],
Total = 115



Download csv file of statistical distribution of contacts