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 :C4_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 C4_S1
Complex: ADP_B_7(4WW0) / Model_121(4WW0/B) = [6.6] Download1093.8616.00MSADTQHFTGTDQYIATDSLKLAVKAARALQKPLLVKGEPGTGKTLLAEQVAESLGLKLITWHIKSTTKAQQGLYEYDAVSRLRDSQLGDDRVYDIKNYIKPGKLWEAFTSEERCVLLIDEIDKADIEFPNDLLHELDKMSFYVYETGETITATQRPIVIITSNNEKELPDAFLRRCFFHYIEFPDEATMREIISVHFPNISVTLVNEALQVFFKLREIPNLKKPPSTSELIDWLSLLMADDMPEDVLRNRDTSKAIPPLYGALIKNEQDVQLLERLAFMSRR
Consensus
[pKd Mean = 6.60]		-1093
(s=0)		16
(s=0)		MSADTQHFTGTDQYIATDSLKLAVKAARALQKPLLVKGEPGTGKTLLAEQVAESLGLKLITWHIKSTTKAQQGLYEYDAVSRLRDSQLGDDRVYDIKNYIKPGKLWEAFTSEERCVLLIDEIDKADIEFPNDLLHELDKMSFYVYETGETITATQRPIVIITSNNEKELPDAFLRRCFFHYIEFPDEATMREIISVHFPNISVTLVNEALQVFFKLREIPNLKKPPSTSELIDWLSLLMADDMPEDVLRNRDTSKAIPPLYGALIKNEQDVQLLERLAFMSRR



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]
VAL36C111[O],
VAL36O212[O],
VAL36CG1311[P], 2[O],
VAL36CB212[O],
LYS37N111[O],
LYS37C111[O],
LYS37CA111[O],
LYS37O111[O],
GLY38N211[P], 1[O],
GLY38C413[O], 1[P],
GLY38O411[P], 3[O],
GLY38CA211[O], 1[P],
GLU39CA311[P], 2[O],
GLU39C514[O], 1[P],
GLU39O812[P], 6[O],
GLU39N312[O], 1[P],
GLU39CB212[O],
PRO40C1418[O], 2[P], 1[N], 3[C],
PRO40O1211[N], 2[C], 2[P], 7[O],
PRO40CB715[O], 2[P],
PRO40N511[P], 4[O],
PRO40CA911[C], 2[P], 6[O],
PRO40CG411[P], 3[O],
PRO40CD311[P], 2[O],
GLY41N1712[P], 5[C], 2[N], 8[O],
GLY41C25110[O], 9[C], 4[N], 2[P],
GLY41O2712[P], 5[N], 10[C], 10[O],
GLY41CA2112[N], 8[C], 2[P], 9[O],
THR42OG11412[P], 2[N], 3[C], 7[O],
THR42C2619[O], 10[C], 5[N], 2[P],
THR42CA2412[P], 9[C], 5[N], 8[O],
THR42O25110[C], 5[N], 2[P], 8[O],
THR42CG21012[P], 1[N], 2[C], 5[O],
THR42CB1712[P], 5[C], 3[N], 7[O],
THR42N2213[N], 9[C], 2[P], 8[O],
GLY43CA27110[O], 10[C], 5[N], 2[P],
GLY43C2619[O], 2[P], 5[N], 10[C],
GLY43O2619[O], 2[P], 5[N], 10[C],
GLY43N27110[O], 5[N], 10[C], 2[P],
LYS44CD812[P], 6[O],
LYS44CA1217[O], 2[P], 2[C], 1[N],
LYS44CE812[P], 6[O],
LYS44O917[O], 2[P],
LYS44CB917[O], 2[P],
LYS44CG917[O], 2[P],
LYS44C1117[O], 2[P], 1[C], 1[N],
LYS44NZ917[O], 2[P],
LYS44N2212[P], 9[C], 3[N], 8[O],
THR45OG11712[P], 5[C], 10[O],
THR45CB1317[O], 2[P], 4[C],
THR45C1418[O], 4[C], 2[P],
THR45CG21017[O], 1[C], 2[P],
THR45CA1217[O], 2[P], 3[C],
THR45N1417[O], 2[P], 5[C],
THR45O911[C], 2[P], 6[O],
LEU46CD12317[O], 10[C], 5[N], 1[P],
LEU46C2218[C], 5[N], 2[P], 7[O],
LEU46CB27110[C], 5[N], 2[P], 10[O],
LEU46O612[C], 1[P], 3[O],
LEU46N2212[P], 8[C], 2[N], 10[O],
LEU46CD223110[C], 5[N], 1[P], 7[O],
LEU46CA2615[N], 10[C], 2[P], 9[O],
LEU46CG2512[P], 10[C], 5[N], 8[O],
LEU47CD1111[N],
LEU47N1916[C], 4[N], 2[P], 7[O],
LEU47CA512[O], 1[P], 1[C], 1[N],
LEU47C111[O],
LEU47CB411[N], 1[C], 2[O],
ALA48CA111[O],
ALA48N212[O],
ALA48CB212[O],
GLU49OE2711[P], 1[C], 5[O],
GLU49CG111[O],
GLU49N111[O],
GLU49CD811[P], 2[C], 5[O],
GLU49OE1815[O], 1[P], 2[C],
GLU49CB111[O],
GLN50CG311[C], 1[N], 1[O],
GLN50NE21415[N], 8[C], 1[O],
GLN50CD911[O], 5[C], 3[N],
GLN50OE1811[O], 3[N], 4[C],
LEU118CD2212[O],
LEU118CD1111[O],
LEU118CG111[O],
ASP120CB212[O],
ASP120OD1812[P], 6[O],
ASP120CG611[P], 5[O],
ASP120CA111[O],
ASP120OD2816[O], 2[P],
THR162OG1514[O], 1[P],
THR162N111[O],
THR162C212[O],
THR162CG2611[P], 5[O],
THR162CB514[O], 1[P],
THR162O111[O],
THR162CA311[P], 2[O],
SER163O413[O], 1[P],
SER163C313[O],
SER163N312[O], 1[P],
ASN164CG413[O], 1[P],
ASN164N212[O],
ASN164OD1413[O], 1[P],
ASN164ND2514[O], 1[P],
ASN164CA212[O],
ASN164CB212[O],
ILE182CG1211[O], 1[N],
ILE182CA111[O],
ILE182O111[O],
ILE182CB311[O], 2[N],
ILE182CG2812[O], 3[C], 2[N], 1[P],
ILE182CD1614[O], 1[N], 1[P],
ILE182C111[O],
GLU183O412[C], 2[N],
PRO185CA212[N],
PRO185CB613[C], 3[N],
PRO185CD512[N], 3[C],
PRO185N212[N],
PRO185CG814[N], 4[C],
THR189CG2613[C], 3[N],
THR189C311[C], 2[N],
THR189CA111[N],
THR189CB211[C], 1[N],
THR189OG1111[N],
THR189O713[N], 4[C],
GLU192CB412[C], 2[N],
GLU192C613[N], 3[C],
GLU192CA211[C], 1[N],
GLU192O512[C], 3[N],
ILE193CG21512[O], 8[C], 5[N],
ILE193CD11311[O], 5[N], 7[C],
ILE193CB1216[C], 5[N], 1[O],
ILE193CA1115[N], 6[C],
ILE193O915[C], 4[N],
ILE193N814[C], 4[N],
ILE193C1015[C], 5[N],
ILE193CG11415[N], 7[C], 2[O],
ILE194CA111[C],
ILE194N513[C], 2[N],
VAL196CA311[C], 2[N],
VAL196O211[N], 1[C],
VAL196CG11116[C], 4[N], 1[O],
VAL196N312[N], 1[C],
VAL196CB914[C], 4[N], 1[O],
VAL196CG2714[C], 3[N],
VAL196C312[N], 1[C],
HIS197N412[N], 2[C],
HIS197CB912[O], 3[N], 4[C],
HIS197CD21713[O], 5[N], 9[C],
HIS197NE21914[O], 5[N], 10[C],
HIS197CA311[O], 1[C], 1[N],
HIS197CE11814[N], 10[C], 4[O],
HIS197CG1613[O], 4[N], 9[C],
HIS197ND11513[O], 3[N], 9[C],
Total = 153



Download csv file of statistical distribution of contacts