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 :C8_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 C8_S1
Complex: PGH_G_7(1IK4) / Model_60(1IK4/A) = [3.7] Download203.5010.50MLTISKGVSLMKIALIAHDRKKPMMVKLATAYKTILEKHELFATGTTGQRITEATGLPIHRFKSGPLGGDQQIGAMISEDQLDLVIFLRDPLAAQPHEPDVTALIRLSDVYEIPLATNIGTAEVLLRGLEAGFLDFRRIVHEIDKHPLSF
Complex: PGA_I_9(1EGH) / Model_31(1EGH/C) = [3.6] Download223.5810.50MLTISKGVSLMKIALIAHDRKKPMMVKLATAYKTILEKHELFATGTTGQRITEATGLPIHRFKSGPLGGDQQIGAMISEDQLDLVIFLRDPLAAQPHEPDVTALIRLSDVYEIPLATNIGTAEVLLRGLEAGFLDFRRIVHEIDKHPLSF
Consensus
[pKd Mean = 3.65]		-213
(s=10)		10
(s=0)		MLTISKGVSLMKIALIAHDRKKPMMVKLATAYKTILEKHELFATGTTGQRITEATGLPIHRFKSGPLGGDQQIGAMISEDQLDLVIFLRDPLAAQPHEPDVTALIRLSDVYEIPLATNIGTAEVLLRGLEAGFLDFRRIVHEIDKHPLSF



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]
ILE16CG21921[N], 2[P], 12[O], 4[C],
ILE16CD11524[C], 8[O], 1[N], 2[P],
ILE16CG11524[C], 8[O], 2[P], 1[N],
HIS18ND11021[N], 4[C], 5[O],
HIS18CD21922[P], 1[N], 12[O], 4[C],
HIS18CG1724[C], 10[O], 2[P], 1[N],
HIS18NE21624[C], 9[O], 2[P], 1[N],
HIS18CE11121[N], 4[C], 6[O],
ASP19CG1622[P], 4[C], 10[O],
ASP19OD21429[O], 3[C], 2[P],
ASP19OD11722[P], 11[O], 4[C],
LYS22CE1824[C], 11[O], 1[N], 2[P],
LYS22CG1222[C], 8[O], 2[P],
LYS22NZ1924[C], 12[O], 1[N], 2[P],
LYS22CD1222[P], 8[O], 2[C],
MET25SD121[O],
MET25CE322[O], 1[P],
THR44OG11924[C], 12[O], 2[P], 1[N],
THR44CG21922[P], 1[N], 12[O], 4[C],
THR46CG21222[P], 8[O], 2[C],
THR46OG116210[O], 4[C], 2[P],
THR47OG11922[P], 1[N], 4[C], 12[O],
THR47CG21323[C], 8[O], 2[P],
ARG61NE121[O],
ARG61CG321[P], 2[O],
ARG61CZ121[O],
ARG61CD321[P], 2[O],
SER64OG1924[C], 12[O], 1[N], 2[P],
PRO66CG19212[O], 4[C], 2[P], 1[N],
PRO66CD1921[N], 2[P], 4[C], 12[O],
LEU67CG222[O],
LEU67CD1222[O],
ASP70OD11624[C], 9[O], 2[P], 1[N],
ASP70OD21922[P], 1[N], 4[C], 12[O],
ASP70CG1722[P], 1[N], 10[O], 4[C],
ILE73CG1221[N], 1[O],
PHE87CD1622[O], 3[C], 1[N],
PHE87CG721[N], 2[O], 4[C],
PHE87CE21428[O], 4[C], 1[P], 1[N],
PHE87CE1924[C], 4[O], 1[N],
PHE87CD21121[N], 4[C], 6[O],
PHE87CZ1126[O], 4[C], 1[N],
ARG89CG121[O],
ARG89CD121[O],
GLN95NE2421[C], 3[O],
GLN95CD722[C], 4[O], 1[N],
GLN95OE11221[N], 4[C], 7[O],
GLN95CG721[N], 4[O], 2[C],
PRO96CD121[O],
HIS97ND11126[O], 4[C], 1[N],
HIS97CD21528[O], 4[C], 2[P], 1[N],
HIS97CG1124[C], 6[O], 1[N],
HIS97CE11724[C], 10[O], 1[N], 2[P],
HIS97NE21924[C], 12[O], 2[P], 1[N],
ASP100CG322[O], 1[N],
ASP100OD2121[O],
ASP100OD1121[O],
VAL101CG2924[C], 4[O], 1[N],
VAL101CG1622[C], 3[O], 1[N],
LEU104CG321[N], 2[O],
LEU104CD2722[O], 4[C], 1[N],
Total = 61



Download csv file of statistical distribution of contacts