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: ADP_A_5(4EFH) / Model_18(4EFH/A) = [8.1] Download805.2612.32MDSQGRKVVVCDNGTGFVKCGYAGSNFPEHIFPALVGRPIIRSTTKVGNIEIKDLMVGDEASELRSMLEVNYPMENGIVRNWDDMKHLWDYTFGPEKLNIDTRNCKILLTEPPMNPTKNREKIVEVMFETYQFSGVYVAIQAVLTLYAQGLLTGVVVDSGDGVTHICPVYEGFSLPHLTRRLDIAGRDITRYLIKLLLLRGYAFNHSADFETVRMIKEKLCYVGYNIEQEQKLALETTVLVESYTLPDGRIIKVGGERFEAPEALFQPHLINVEGVGVAELLFNTIQAADIDTRSEFYKHIVLSGGSTMYPGLPSRLERELKQLYLERVLKGDVEKLSKFKIRIEDPPRRKHMVFLGGAVLADIMKDKDNFWMTRQEYQEKGVRVLEKLGVTVR
Consensus
[pKd Mean = 8.10]		-805
(s=0)		12
(s=0)		MDSQGRKVVVCDNGTGFVKCGYAGSNFPEHIFPALVGRPIIRSTTKVGNIEIKDLMVGDEASELRSMLEVNYPMENGIVRNWDDMKHLWDYTFGPEKLNIDTRNCKILLTEPPMNPTKNREKIVEVMFETYQFSGVYVAIQAVLTLYAQGLLTGVVVDSGDGVTHICPVYEGFSLPHLTRRLDIAGRDITRYLIKLLLLRGYAFNHSADFETVRMIKEKLCYVGYNIEQEQKLALETTVLVESYTLPDGRIIKVGGERFEAPEALFQPHLINVEGVGVAELLFNTIQAADIDTRSEFYKHIVLSGGSTMYPGLPSRLERELKQLYLERVLKGDVEKLSKFKIRIEDPPRRKHMVFLGGAVLADIMKDKDNFWMTRQEYQEKGVRVLEKLGVTVR



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]
ASP12CG816[O], 2[P],
ASP12OD1711[P], 6[O],
ASP12OD2816[O], 2[P],
THR15CG2511[P], 4[O],
THR15OG11318[O], 2[P], 3[C],
PHE17CG18110[O], 6[C], 2[P],
PHE17CE121110[O], 2[P], 2[N], 7[C],
PHE17CD120110[O], 2[P], 2[N], 6[C],
PHE17CZ1717[O], 6[C], 2[N], 2[P],
PHE17CD21115[O], 4[C], 2[P],
PHE17CE21517[O], 2[P], 6[C],
VAL18CG2111[O],
LYS19CD1012[P], 1[C], 7[O],
LYS19CG715[O], 2[P],
LYS19CE1017[O], 2[P], 1[C],
LYS19NZ1212[C], 2[P], 8[O],
ILE31CG2111[O],
ILE31CD1111[O],
MET74CE111[O],
THR110OG1111[O],
GLN141CG111[O],
GLN141NE2413[O], 1[P],
GLN141CD311[P], 2[O],
GLN141OE1413[O], 1[P],
ASP158OD2614[O], 2[P],
ASP158CG614[O], 2[P],
ASP158OD1812[P], 6[O],
SER159OG413[O], 1[C],
ASP161OD119110[O], 2[P], 1[N], 6[C],
ASP161OD21619[O], 2[P], 5[C],
ASP161CG1812[P], 1[N], 5[C], 10[O],
VAL163CG2111[O],
VAL163CG1511[P], 4[O],
ARG187CD111[O],
ARG187CG211[O], 1[C],
ARG187CZ411[P], 3[O],
ARG187NE411[C], 3[O],
ASP188OD2111[O],
ILE189CG1311[O], 1[C], 1[N],
ILE189CG2613[C], 1[N], 2[O],
ILE189CD11113[O], 6[C], 2[N],
THR190CG2412[O], 2[C],
THR190OG11013[O], 2[N], 5[C],
PHE210CE2212[O],
PHE210CZ111[O],
GLU211OE2111[O],
ARG214NE1013[O], 6[C], 1[N],
ARG214CG1513[O], 3[N], 9[C],
ARG214CD1418[C], 3[N], 3[O],
ARG214CZ1113[O], 2[N], 6[C],
MET215SD111[O],
LYS217CG1615[N], 8[C], 3[O],
LYS217NZ1814[O], 4[N], 10[C],
LYS217CD1614[N], 9[C], 3[O],
LYS217CE1813[O], 10[C], 5[N],
GLU218OE11813[O], 5[N], 10[C],
GLU218OE219110[C], 5[N], 4[O],
GLU218CD1914[O], 10[C], 5[N],
GLU218CG18110[C], 5[N], 3[O],
LYS219CE111[N],
LYS219CD111[N],
LYS219CG211[C], 1[N],
CYS221SG211[N], 1[C],
PRO262CG211[C], 1[N],
SER304OG111[O],
SER307OG2412[P], 4[N], 10[C], 8[O],
THR308CG2111[O],
THR308OG1111[O],
MET309SD1015[N], 5[C],
MET309CE1015[N], 5[C],
MET309CG1813[O], 9[C], 5[N], 1[P],
TYR310CE11412[O], 7[C], 5[N],
TYR310CD11011[O], 4[N], 5[C],
TYR310CE2915[C], 4[N],
TYR310CG814[C], 4[N],
TYR310CD2814[N], 4[C],
TYR310CZ1517[C], 5[N], 3[O],
PRO311CD513[N], 2[C],
PRO311CG412[N], 2[C],
LYS351CG2115[O], 1[P], 5[N], 10[C],
LYS351NZ2014[O], 1[P], 5[N], 10[C],
LYS351CD2111[P], 5[N], 10[C], 5[O],
LYS351CE22110[C], 5[N], 1[P], 6[O],
HIS352NE2111[O],
HIS352CG111[O],
HIS352ND1111[O],
HIS352CD2111[O],
HIS352CE1211[O], 1[N],
VAL354CG1111[O],
VAL354CG2512[P], 3[O],
Total = 90



Download csv file of statistical distribution of contacts