Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C6_S1
Complex: EDO_A_4(3C8O) / Model_1(3C8O/A) = [3.2]	Download	390.91	-21.60	MSTVPFVTCDLLDDNPEKDLQVVTPSMDGKSFKSYGARQTFGGQVVTVKCFEDNSRVKELLATDGTGKVLVVDGGASMRCALMGDMIAESAVKNNWNGVVIYGCVRDVDALATLDLGVHALAAIPQKSNRKGIGEVDIPLYFGGVTIQSGDFIYADNNGIVIAKEKLV
Complex: EDO_A_6(3C8O) / Model_1(3C8O/A) = [3.2]	Download	312.00	11.71	MSTVPFVTCDLLDDNPEKDLQVVTPSMDGKSFKSYGARQTFGGQVVTVKCFEDNSRVKELLATDGTGKVLVVDGGASMRCALMGDMIAESAVKNNWNGVVIYGCVRDVDALATLDLGVHALAAIPQKSNRKGIGEVDIPLYFGGVTIQSGDFIYADNNGIVIAKEKLV
Consensus [pKd Mean = 3.20]	-	351 (s=39)	-4 (s=16)	MSTVPFVTCDLLDDNPEKDLQVVTPSMDGKSFKSYGARQTFGGQVVTVKCFEDNSRVKELLATDGTGKVLVVDGGASMRCALMGDMIAESAVKNNWNGVVIYGCVRDVDALATLDLGVHALAAIPQKSNRKGIGEVDIPLYFGGVTIQSGDFIYADNNGIVIAKEKLV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	53	OD1	4	2	2[O], 2[C],
ASN	54	O	6	2	3[C], 3[O],
ASN	54	CG	5	2	2[O], 3[C],
ASN	54	N	4	2	2[O], 2[C],
ASN	54	C	6	2	3[C], 3[O],
ASN	54	CA	6	2	3[O], 3[C],
ASN	54	OD1	8	2	4[C], 4[O],
ASN	54	ND2	5	2	2[O], 3[C],
ASN	54	CB	5	2	3[C], 2[O],
SER	55	CA	4	2	2[O], 2[C],
SER	55	N	4	2	2[O], 2[C],
SER	55	O	4	2	2[C], 2[O],
SER	55	OG	4	2	2[C], 2[O],
SER	55	CB	4	2	2[O], 2[C],
SER	55	C	4	2	2[C], 2[O],
ARG	56	N	4	2	2[C], 2[O],
ARG	56	CG	1	2	1[O],
ARG	56	CZ	1	2	1[O],
ARG	56	CD	2	2	1[O], 1[C],
ARG	56	C	2	2	1[C], 1[O],
ARG	56	CA	3	2	2[C], 1[O],
ARG	56	O	2	2	1[O], 1[C],
ARG	56	CB	2	2	1[C], 1[O],
ARG	56	NE	1	2	1[O],
VAL	57	C	3	2	2[O], 1[C],
VAL	57	CG1	3	2	1[C], 2[O],
VAL	57	CG2	1	2	1[O],
VAL	57	N	2	2	1[O], 1[C],
VAL	57	O	2	2	1[C], 1[O],
VAL	57	CA	3	2	1[C], 2[O],
VAL	57	CB	2	2	1[O], 1[C],
LYS	58	CD	6	2	3[C], 3[O],
LYS	58	O	3	2	1[O], 2[C],
LYS	58	CB	6	2	3[O], 3[C],
LYS	58	NZ	4	2	2[C], 2[O],
LYS	58	CE	5	2	3[O], 2[C],
LYS	58	CA	5	2	2[C], 3[O],
LYS	58	N	6	2	3[C], 3[O],
LYS	58	C	4	2	2[C], 2[O],
LYS	58	CG	6	2	3[O], 3[C],
GLU	59	CB	3	2	2[C], 1[O],
GLU	59	CD	3	2	1[O], 2[C],
GLU	59	OE1	2	2	1[O], 1[C],
GLU	59	CA	3	2	2[C], 1[O],
GLU	59	O	1	2	1[O],
GLU	59	C	2	2	1[C], 1[O],
GLU	59	CG	4	2	2[C], 2[O],
GLU	59	OE2	3	2	2[C], 1[O],
GLU	59	N	4	2	2[O], 2[C],
LEU	60	N	1	2	1[O],
LEU	61	CD1	1	2	1[O],
CYS	80	SG	3	2	1[O], 2[C],
CYS	80	O	1	2	1[O],
CYS	80	CB	1	2	1[O],
CYS	80	C	2	2	1[C], 1[O],
CYS	80	CA	1	2	1[O],
ALA	81	O	4	2	2[O], 2[C],
ALA	81	CB	4	2	2[C], 2[O],
ALA	81	CA	4	2	2[C], 2[O],
ALA	81	C	4	2	2[O], 2[C],
ALA	81	N	4	2	2[C], 2[O],
LEU	82	CA	4	2	2[O], 2[C],
LEU	82	O	4	2	2[O], 2[C],
LEU	82	CG	2	2	2[O],
LEU	82	C	4	2	2[C], 2[O],
LEU	82	CB	4	2	2[C], 2[O],
LEU	82	N	4	2	2[C], 2[O],
LEU	82	CD2	3	2	2[O], 1[C],
MET	83	CB	4	2	2[C], 2[O],
MET	83	CG	4	2	2[C], 2[O],
MET	83	C	4	2	2[C], 2[O],
MET	83	SD	2	2	2[O],
MET	83	O	4	2	2[O], 2[C],
MET	83	CA	4	2	2[C], 2[O],
MET	83	N	4	2	2[O], 2[C],
MET	83	CE	1	2	1[O],
GLY	84	CA	4	2	2[O], 2[C],
GLY	84	N	4	2	2[O], 2[C],
GLY	84	O	4	2	2[O], 2[C],
GLY	84	C	4	2	2[O], 2[C],
ASP	85	CG	1	2	1[C],
ASP	85	CA	3	2	1[C], 2[O],
ASP	85	OD1	4	2	2[O], 2[C],
ASP	85	N	4	2	2[O], 2[C],
ASP	85	C	2	2	1[O], 1[C],
MET	86	O	1	2	1[O],
MET	86	C	2	2	1[C], 1[O],
MET	86	CB	4	2	2[C], 2[O],
MET	86	SD	2	2	1[O], 1[C],
MET	86	CG	2	2	1[C], 1[O],
MET	86	N	4	2	2[O], 2[C],
MET	86	CE	4	2	2[O], 2[C],
MET	86	CA	3	2	1[O], 2[C],
ILE	87	CD1	4	2	2[C], 2[O],
ILE	87	C	1	2	1[O],
ILE	87	CG2	4	2	2[C], 2[O],
ILE	87	CB	4	2	2[O], 2[C],
ILE	87	N	4	2	2[O], 2[C],
ILE	87	CA	4	2	2[O], 2[C],
ILE	87	CG1	4	2	2[O], 2[C],
ILE	87	O	1	2	1[O],
ALA	88	N	1	2	1[O],
CYS	104	C	1	2	1[O],
CYS	104	O	2	2	1[C], 1[O],
VAL	105	CB	1	2	1[O],
VAL	105	CA	3	2	2[O], 1[C],
VAL	105	N	1	2	1[O],
VAL	105	O	2	2	1[O], 1[C],
VAL	105	CG1	1	2	1[O],
VAL	105	C	2	2	1[O], 1[C],
ARG	106	CG	4	2	2[C], 2[O],
ARG	106	CA	4	2	2[O], 2[C],
ARG	106	C	3	2	2[O], 1[C],
ARG	106	CB	4	2	2[C], 2[O],
ARG	106	N	4	2	2[O], 2[C],
ARG	106	O	4	2	2[O], 2[C],
ARG	106	CD	4	2	2[O], 2[C],
ARG	106	NE	4	2	2[O], 2[C],
ARG	106	CZ	4	2	2[O], 2[C],
ASP	107	N	2	2	1[C], 1[O],
ASP	107	CA	1	2	1[O],
ASP	107	CB	2	2	1[C], 1[O],
ASP	107	OD1	2	2	1[O], 1[C],
ASP	107	CG	4	2	2[O], 2[C],
ASP	107	OD2	4	2	2[C], 2[O],
ILE	124	O	2	2	1[O], 1[C],
ILE	124	CG2	1	2	1[O],
ILE	124	C	1	2	1[O],
PRO	125	C	2	2	1[C], 1[O],
PRO	125	O	3	2	2[C], 1[O],
PRO	125	CA	2	2	1[C], 1[O],
GLN	126	C	3	2	1[O], 2[C],
GLN	126	CA	2	2	1[O], 1[C],
GLN	126	O	3	2	1[O], 2[C],
GLN	126	N	2	2	1[O], 1[C],
LYS	127	CD	4	2	2[C], 2[O],
LYS	127	O	3	2	2[C], 1[O],
LYS	127	C	4	2	2[O], 2[C],
LYS	127	NZ	2	2	2[C],
LYS	127	CB	4	2	2[C], 2[O],
LYS	127	CG	4	2	2[C], 2[O],
LYS	127	CE	4	2	2[O], 2[C],
LYS	127	N	4	2	2[O], 2[C],
LYS	127	CA	4	2	2[C], 2[O],
SER	128	CA	4	2	2[C], 2[O],
SER	128	N	4	2	2[C], 2[O],
SER	128	C	3	2	1[O], 2[C],
SER	128	O	4	2	2[O], 2[C],
SER	128	CB	4	2	2[C], 2[O],
SER	128	OG	4	2	2[O], 2[C],
ARG	130	CG	7	2	4[C], 3[O],
ARG	130	CD	7	2	3[O], 4[C],
ARG	130	NE	6	2	3[O], 3[C],
ARG	130	CB	4	2	2[O], 2[C],
ARG	130	O	4	2	2[O], 2[C],
ARG	130	CA	4	2	2[C], 2[O],
ARG	130	C	4	2	2[O], 2[C],
ARG	130	CZ	6	2	3[C], 3[O],
ARG	130	N	3	2	1[O], 2[C],
LYS	131	CA	3	2	2[C], 1[O],
LYS	131	N	4	2	2[O], 2[C],
LYS	131	C	3	2	1[O], 2[C],
GLY	132	N	4	2	2[C], 2[O],
GLY	132	CA	4	2	2[O], 2[C],
GLY	132	C	2	2	1[O], 1[C],
Total = 165


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