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: EDO_B_13(4OO0) / Model_15(4OO0/B) = [3.8]	Download	235.72	51.92	MAHLVLASSSPRRRELLQQLGLNFEIYSPDIDESVHEGELVHQYVERLAREKAQAVLNIFPDSVIIAADTSLGLDGQIIGKPDSKQHAFDIWKQLSGRWHDVFSGICIATQQHILSQVVQTQVEFASLTTQDMEDYWATGEPVGKAGAYAIQGIASQYIPKIQGSYSNVVGLPLYEFSQLFKRVKT
Consensus [pKd Mean = 3.80]	-	235 (s=0)	51 (s=0)	MAHLVLASSSPRRRELLQQLGLNFEIYSPDIDESVHEGELVHQYVERLAREKAQAVLNIFPDSVIIAADTSLGLDGQIIGKPDSKQHAFDIWKQLSGRWHDVFSGICIATQQHILSQVVQTQVEFASLTTQDMEDYWATGEPVGKAGAYAIQGIASQYIPKIQGSYSNVVGLPLYEFSQLFKRVKT

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	12	CD	4	1	2[O], 2[C],
ARG	12	CG	1	1	1[O],
ARG	12	CZ	2	1	2[O],
ARG	12	NE	4	1	2[C], 2[O],
THR	70	O	2	1	1[O], 1[C],
THR	70	C	2	1	1[C], 1[O],
THR	70	OG1	3	1	2[C], 1[O],
THR	70	CA	2	1	1[C], 1[O],
THR	70	CB	3	1	1[O], 2[C],
THR	70	CG2	4	1	2[O], 2[C],
SER	71	CA	2	1	1[O], 1[C],
SER	71	N	2	1	1[O], 1[C],
SER	71	O	3	1	1[O], 2[C],
SER	71	C	3	1	1[O], 2[C],
LEU	72	CA	3	1	1[O], 2[C],
LEU	72	C	2	1	1[O], 1[C],
LEU	72	CD2	4	1	2[O], 2[C],
LEU	72	CD1	4	1	2[C], 2[O],
LEU	72	N	3	1	1[O], 2[C],
LEU	72	CG	4	1	2[O], 2[C],
LEU	72	CB	4	1	2[O], 2[C],
ILE	79	O	2	1	1[C], 1[O],
GLY	80	C	1	1	1[O],
GLY	80	O	1	1	1[O],
LYS	81	CE	1	1	1[O],
LYS	81	CA	1	1	1[O],
LYS	81	CG	1	1	1[O],
LYS	81	N	1	1	1[O],
LEU	95	CD1	1	1	1[C],
HIS	100	CG	1	1	1[C],
HIS	100	NE2	4	1	2[O], 2[C],
HIS	100	CE1	3	1	1[O], 2[C],
HIS	100	CD2	3	1	2[C], 1[O],
HIS	100	ND1	1	1	1[C],
ASP	101	O	1	1	1[C],
VAL	102	C	1	1	1[C],
VAL	102	CG1	4	1	2[O], 2[C],
VAL	102	CG2	4	1	2[O], 2[C],
VAL	102	CB	4	1	2[O], 2[C],
VAL	102	N	1	1	1[C],
VAL	102	CA	3	1	2[C], 1[O],
THR	121	OG1	1	1	1[C],
VAL	123	CG2	3	1	1[O], 2[C],
VAL	123	CB	2	1	2[C],
VAL	123	CG1	2	1	2[C],
PHE	125	CE1	3	1	1[O], 2[C],
PHE	125	CZ	3	1	1[O], 2[C],
GLU	141	O	1	1	1[O],
PRO	142	O	2	1	2[O],
GLY	144	C	2	1	2[O],
GLY	144	O	2	1	2[O],
LYS	145	CB	4	1	2[C], 2[O],
LYS	145	C	4	1	2[C], 2[O],
LYS	145	CA	4	1	2[C], 2[O],
LYS	145	NZ	1	1	1[O],
LYS	145	N	4	1	2[C], 2[O],
LYS	145	CG	4	1	2[O], 2[C],
LYS	145	CD	4	1	2[C], 2[O],
LYS	145	O	4	1	2[O], 2[C],
LYS	145	CE	4	1	2[C], 2[O],
ALA	146	C	4	1	2[O], 2[C],
ALA	146	CB	4	1	2[O], 2[C],
ALA	146	O	4	1	2[O], 2[C],
ALA	146	N	4	1	2[C], 2[O],
ALA	146	CA	4	1	2[C], 2[O],
GLY	147	O	4	1	2[C], 2[O],
GLY	147	C	4	1	2[O], 2[C],
GLY	147	N	4	1	2[C], 2[O],
GLY	147	CA	4	1	2[C], 2[O],
ALA	148	O	3	1	1[C], 2[O],
ALA	148	C	4	1	2[O], 2[C],
ALA	148	CA	4	1	2[C], 2[O],
ALA	148	N	4	1	2[C], 2[O],
TYR	149	CZ	4	1	2[C], 2[O],
TYR	149	CA	4	1	2[O], 2[C],
TYR	149	CD1	4	1	2[O], 2[C],
TYR	149	O	4	1	2[O], 2[C],
TYR	149	N	4	1	2[C], 2[O],
TYR	149	CD2	4	1	2[O], 2[C],
TYR	149	CE2	4	1	2[C], 2[O],
TYR	149	CE1	4	1	2[C], 2[O],
TYR	149	CG	4	1	2[C], 2[O],
TYR	149	CB	4	1	2[C], 2[O],
TYR	149	C	4	1	2[O], 2[C],
ALA	150	C	4	1	2[C], 2[O],
ALA	150	N	4	1	2[O], 2[C],
ALA	150	CB	4	1	2[C], 2[O],
ALA	150	O	4	1	2[O], 2[C],
ALA	150	CA	4	1	2[C], 2[O],
ILE	151	O	2	1	1[C], 1[O],
ILE	151	CB	4	1	2[O], 2[C],
ILE	151	N	4	1	2[C], 2[O],
ILE	151	CA	4	1	2[O], 2[C],
ILE	151	C	3	1	1[O], 2[C],
ILE	151	CG2	4	1	2[O], 2[C],
ILE	151	CG1	3	1	1[O], 2[C],
ILE	151	CD1	3	1	1[O], 2[C],
GLN	152	N	3	1	1[O], 2[C],
GLN	152	CB	1	1	1[O],
GLN	152	CA	2	1	1[C], 1[O],
GLN	152	C	1	1	1[O],
GLY	153	N	1	1	1[O],
ALA	155	CB	2	1	1[C], 1[O],
ILE	159	CD1	3	1	2[C], 1[O],
ILE	159	CG1	2	1	1[C], 1[O],
TYR	166	O	2	1	1[O], 1[C],
TYR	166	CE1	2	1	1[C], 1[O],
ASN	168	O	4	1	2[C], 2[O],
ASN	168	C	3	1	2[C], 1[O],
VAL	169	C	4	1	2[O], 2[C],
VAL	169	CG2	4	1	2[O], 2[C],
VAL	169	CA	4	1	2[C], 2[O],
VAL	169	N	4	1	2[O], 2[C],
VAL	169	O	4	1	2[C], 2[O],
VAL	169	CB	4	1	2[C], 2[O],
VAL	169	CG1	4	1	2[C], 2[O],
VAL	170	CG1	3	1	1[C], 2[O],
VAL	170	O	4	1	2[C], 2[O],
VAL	170	CB	4	1	2[O], 2[C],
VAL	170	N	4	1	2[C], 2[O],
VAL	170	CG2	4	1	2[O], 2[C],
VAL	170	C	4	1	2[O], 2[C],
VAL	170	CA	4	1	2[O], 2[C],
GLY	171	N	4	1	2[O], 2[C],
GLY	171	CA	3	1	2[C], 1[O],
Total = 125


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