Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: DAL_A_8(4OX5) / Model_4(4OX5/A) = [4.1]	Download	326.50	25.12	MKKRYLVLTALLALSLAACSQEKTKNEDGETKTEQTAKADGTVGSKSQGAAQKKAEVVNKGDYYSIQGKYDEIIVANKHYPLSKDYNPGENPTAKAELVKLIKAMQEAGFPISDHYSGFRSYETQTKLYQDYVNQDGKEAADRYSARPGYSEHQTGLAFDVIGTDGDLVTEEKAAQWLLDHAADYGFVVRYLKGKEKETGYMAEEWHLRYVGKEAKEIAESGLSLEEYYGFEGGDYVD
Consensus [pKd Mean = 4.10]	-	326 (s=0)	25 (s=0)	MKKRYLVLTALLALSLAACSQEKTKNEDGETKTEQTAKADGTVGSKSQGAAQKKAEVVNKGDYYSIQGKYDEIIVANKHYPLSKDYNPGENPTAKAELVKLIKAMQEAGFPISDHYSGFRSYETQTKLYQDYVNQDGKEAADRYSARPGYSEHQTGLAFDVIGTDGDLVTEEKAAQWLLDHAADYGFVVRYLKGKEKETGYMAEEWHLRYVGKEAKEIAESGLSLEEYYGFEGGDYVD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	78	CE	1	1	1[C],
LYS	78	CG	1	1	1[C],
LYS	78	NZ	1	1	1[C],
LYS	78	CD	1	1	1[C],
ARG	120	NE	5	1	1[N], 2[C], 2[O],
ARG	120	CZ	5	1	2[O], 1[N], 2[C],
ARG	120	CD	4	1	2[O], 2[C],
ARG	120	CG	3	1	1[C], 2[O],
GLN	125	OE1	6	1	2[O], 3[C], 1[N],
GLN	125	CG	3	1	1[C], 2[O],
GLN	125	NE2	6	1	3[C], 1[N], 2[O],
GLN	125	CD	6	1	3[C], 1[N], 2[O],
LEU	128	CD1	1	1	1[O],
TYR	129	CD1	1	1	1[O],
TYR	132	CZ	1	1	1[O],
TYR	132	CD2	1	1	1[O],
TYR	132	CE2	3	1	1[O], 1[C], 1[N],
TYR	144	CD1	5	1	3[C], 1[N], 1[O],
TYR	144	CE1	2	1	1[O], 1[N],
TYR	144	CD2	1	1	1[N],
TYR	144	CG	4	1	1[N], 2[C], 1[O],
SER	145	OG	6	1	1[N], 3[C], 2[O],
SER	151	OG	6	1	3[C], 1[N], 2[O],
GLU	152	OE1	4	1	3[C], 1[O],
GLU	152	CD	4	1	1[O], 3[C],
GLU	152	CG	4	1	3[C], 1[O],
HIS	153	NE2	6	1	3[C], 1[N], 2[O],
HIS	153	CE1	6	1	1[N], 3[C], 2[O],
HIS	153	ND1	5	1	1[N], 2[C], 2[O],
HIS	153	CG	6	1	2[O], 3[C], 1[N],
HIS	153	CD2	6	1	1[N], 3[C], 2[O],
ASP	160	OD1	6	1	1[N], 3[C], 2[O],
ASP	160	CG	5	1	2[O], 2[C], 1[N],
ASP	160	OD2	6	1	3[C], 1[N], 2[O],
LEU	168	CD1	1	1	1[N],
ARG	190	CG	2	1	2[C],
TYR	191	CZ	6	1	1[N], 3[C], 2[O],
TYR	191	CD2	6	1	1[N], 3[C], 2[O],
TYR	191	CD1	5	1	1[N], 3[C], 1[O],
TYR	191	CE1	6	1	1[N], 3[C], 2[O],
TYR	191	CE2	6	1	2[O], 3[C], 1[N],
TYR	191	CG	5	1	3[C], 1[N], 1[O],
THR	199	OG1	1	1	1[C],
TYR	201	CE1	6	1	1[N], 3[C], 2[O],
TYR	201	CD2	6	1	1[N], 3[C], 2[O],
TYR	201	CG	6	1	3[C], 1[N], 2[O],
TYR	201	CZ	6	1	1[N], 3[C], 2[O],
TYR	201	CD1	6	1	3[C], 1[N], 2[O],
TYR	201	CE2	6	1	1[N], 3[C], 2[O],
GLU	204	CD	6	1	1[N], 3[C], 2[O],
GLU	204	OE2	6	1	1[N], 3[C], 2[O],
GLU	204	CG	6	1	2[O], 1[N], 3[C],
GLU	204	OE1	6	1	3[C], 1[N], 2[O],
TRP	206	CD2	1	1	1[N],
TRP	206	NE1	5	1	1[O], 3[C], 1[N],
TRP	206	CG	1	1	1[N],
TRP	206	CZ2	2	1	1[N], 1[C],
TRP	206	CD1	2	1	1[C], 1[N],
TRP	206	CE2	2	1	1[N], 1[C],
HIS	207	CD2	6	1	1[N], 3[C], 2[O],
HIS	207	CE1	6	1	3[C], 1[N], 2[O],
HIS	207	CG	6	1	3[C], 1[N], 2[O],
HIS	207	ND1	6	1	3[C], 1[N], 2[O],
HIS	207	NE2	6	1	2[O], 1[N], 3[C],
Total = 64


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.