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: FAD_A_2(3G5R) / Model_2(3G5R/A) = [13.9]	Download	650.09	11.08	MEITKKTSKNNRKEVLSLKMVNVVGAGLAGSEAAWQIAQAGVPVRLYEMRPVKSTEAHHTSNFAELVCSNSLRGNSLANAVGLLKEEMRRLNSVVITSADETAVPAGGALAVDRDSFSETITRKVKEHPLVTVINEEITEIPEGITVVATGPLTSHPLAESIKAFNGSDGFYFYDAAAPIVDKATIDMDKVYLKSRYDKGEAAYLNCPMTEEEFKAFHEALINAEVAELKSFEKEKYFEGCMPIEVMAQRGFKTMLFGPMKPVGLEDPKTGKRPYAVIQLRQDNAAASLYNIVGFQTHLKWGEQKRVFRMIPGLENAEFVRYGVMHRNSFMNSPELLKPTYQSTKREDLFFAGQMTGVEGYVESAASGLLAGINAARLAKEMEPVEFPQETAIGSMAYYITHAEGKHFQPMNANYGLFPELPERIRDKKARYEAIAQRALKANEAIKTELEKTAIPNE
Consensus [pKd Mean = 13.90]	-	650 (s=0)	11 (s=0)	MEITKKTSKNNRKEVLSLKMVNVVGAGLAGSEAAWQIAQAGVPVRLYEMRPVKSTEAHHTSNFAELVCSNSLRGNSLANAVGLLKEEMRRLNSVVITSADETAVPAGGALAVDRDSFSETITRKVKEHPLVTVINEEITEIPEGITVVATGPLTSHPLAESIKAFNGSDGFYFYDAAAPIVDKATIDMDKVYLKSRYDKGEAAYLNCPMTEEEFKAFHEALINAEVAELKSFEKEKYFEGCMPIEVMAQRGFKTMLFGPMKPVGLEDPKTGKRPYAVIQLRQDNAAASLYNIVGFQTHLKWGEQKRVFRMIPGLENAEFVRYGVMHRNSFMNSPELLKPTYQSTKREDLFFAGQMTGVEGYVESAASGLLAGINAARLAKEMEPVEFPQETAIGSMAYYITHAEGKHFQPMNANYGLFPELPERIRDKKARYEAIAQRALKANEAIKTELEKTAIPNE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	24	CG2	7	1	3[N], 4[C],
VAL	24	CG1	13	1	7[C], 5[N], 1[O],
LEU	28	CG	19	1	5[C], 2[P], 11[O], 1[N],
LEU	28	CD2	19	1	10[O], 2[N], 2[P], 5[C],
LEU	28	CD1	13	1	7[O], 2[P], 4[C],
SER	31	OG	4	1	4[O],
TYR	47	CG	5	1	3[C], 2[N],
TYR	47	CE2	2	1	1[C], 1[N],
TYR	47	CD2	4	1	2[C], 2[N],
TYR	47	CE1	1	1	1[C],
TYR	47	CD1	3	1	1[C], 2[N],
GLU	48	CG	16	1	9[C], 4[O], 3[N],
GLU	48	CD	20	1	5[O], 4[N], 1[P], 10[C],
GLU	48	OE2	21	1	1[P], 4[N], 6[O], 10[C],
GLU	48	OE1	21	1	10[C], 1[P], 5[N], 5[O],
MET	49	SD	17	1	9[C], 3[O], 5[N],
MET	49	CG	18	1	5[N], 3[O], 10[C],
MET	49	CE	18	1	5[N], 3[O], 10[C],
ARG	50	CZ	14	1	6[O], 2[N], 1[P], 5[C],
ARG	50	NE	16	1	6[O], 2[N], 1[P], 7[C],
ARG	50	CG	15	1	9[C], 3[N], 3[O],
ARG	50	CD	15	1	7[C], 1[P], 2[N], 5[O],
LYS	53	CE	6	1	3[N], 3[C],
LYS	53	CG	9	1	4[C], 1[O], 4[N],
LYS	53	NZ	6	1	3[C], 3[N],
LYS	53	CD	11	1	1[O], 5[N], 5[C],
SER	54	OG	1	1	1[O],
THR	55	CG2	19	1	1[P], 3[N], 6[O], 9[C],
THR	55	OG1	16	1	9[C], 1[P], 1[N], 5[O],
GLU	56	OE1	2	1	2[C],
HIS	58	CE1	26	1	2[P], 1[N], 11[O], 12[C],
HIS	58	ND1	19	1	9[O], 1[N], 1[P], 8[C],
HIS	58	NE2	24	1	10[C], 2[P], 1[N], 11[O],
HIS	58	CG	14	1	8[O], 1[P], 5[C],
HIS	58	CD2	15	1	1[P], 9[O], 5[C],
PHE	63	CE1	1	1	1[O],
PHE	63	CD1	1	1	1[O],
PHE	63	CG	1	1	1[O],
GLU	65	CG	3	1	3[O],
GLU	65	OE1	3	1	2[O], 1[C],
GLU	65	CD	1	1	1[O],
LEU	66	CG	1	1	1[O],
LEU	66	CD2	12	1	2[N], 4[O], 6[C],
VAL	67	CG2	30	1	8[O], 4[N], 1[P], 17[C],
VAL	67	CG1	26	1	1[P], 2[N], 7[O], 16[C],
CYS	68	SG	17	1	12[C], 4[N], 1[O],
SER	69	OG	9	1	2[O], 3[N], 4[C],
SER	71	OG	4	1	2[O], 1[N], 1[C],
LEU	72	CD2	4	1	1[C], 2[N], 1[O],
LEU	72	CG	1	1	1[O],
ARG	73	CD	3	1	1[C], 1[N], 1[O],
ARG	73	CG	3	1	1[C], 1[N], 1[O],
ARG	73	NE	6	1	2[C], 2[N], 2[O],
ARG	73	CZ	9	1	4[C], 3[O], 2[N],
ARG	114	NE	1	1	1[O],
ASN	135	OD1	2	1	1[N], 1[C],
GLU	137	CD	10	1	5[C], 5[N],
GLU	137	OE1	7	1	3[N], 4[C],
GLU	137	CG	10	1	5[C], 5[N],
GLU	137	OE2	10	1	5[N], 5[C],
ILE	138	CD1	7	1	4[C], 3[N],
ILE	138	CG2	8	1	4[N], 4[C],
ILE	138	CG1	9	1	4[C], 5[N],
THR	139	OG1	1	1	1[N],
THR	139	CG2	3	1	2[N], 1[C],
VAL	148	CG1	4	1	2[N], 2[C],
THR	150	OG1	19	1	10[C], 5[N], 4[O],
THR	150	CG2	20	1	10[C], 5[N], 5[O],
PRO	152	CD	31	1	2[P], 1[N], 11[O], 17[C],
PRO	152	CG	32	1	10[O], 3[N], 2[P], 17[C],
LEU	153	CG	12	1	8[C], 3[O], 1[P],
LEU	153	CD2	6	1	1[O], 5[C],
LEU	153	CD1	13	1	1[P], 3[O], 9[C],
THR	154	OG1	19	1	9[C], 1[P], 4[N], 5[O],
THR	154	CG2	11	1	1[O], 5[N], 5[C],
SER	155	OG	11	1	5[N], 6[C],
PRO	157	CG	3	1	2[N], 1[C],
PRO	157	CD	4	1	2[C], 2[N],
LEU	158	CD2	12	1	1[O], 5[N], 6[C],
LEU	158	CG	10	1	5[N], 5[C],
LEU	158	CD1	6	1	3[N], 3[C],
HIS	326	CE1	14	1	2[N], 12[C],
HIS	326	NE2	12	1	2[N], 10[C],
HIS	326	CD2	9	1	8[C], 1[N],
HIS	326	CG	11	1	9[C], 2[N],
HIS	326	ND1	13	1	11[C], 2[N],
ARG	327	CG	3	1	3[C],
ARG	327	CD	1	1	1[C],
ASN	328	OD1	16	1	12[C], 1[N], 3[O],
ASN	328	CG	8	1	6[C], 1[O], 1[N],
ASN	328	ND2	2	1	2[C],
GLN	354	CD	27	1	13[C], 2[N], 10[O], 2[P],
GLN	354	NE2	27	1	13[C], 2[P], 9[O], 3[N],
GLN	354	CG	25	1	2[P], 2[N], 10[O], 11[C],
GLN	354	OE1	19	1	2[N], 6[O], 1[P], 10[C],
MET	355	CE	2	1	1[N], 1[C],
MET	355	SD	7	1	1[P], 1[N], 3[O], 2[C],
MET	355	CG	12	1	3[C], 2[P], 2[N], 5[O],
THR	356	OG1	1	1	1[O],
THR	356	CG2	1	1	1[O],
VAL	358	CG2	8	1	1[P], 4[O], 3[C],
GLU	359	CD	12	1	7[C], 3[N], 2[O],
GLU	359	OE1	6	1	2[N], 1[O], 3[C],
GLU	359	OE2	13	1	7[C], 4[N], 2[O],
GLU	359	CG	18	1	4[N], 3[O], 11[C],
TYR	361	CZ	26	1	7[O], 4[N], 15[C],
TYR	361	CG	23	1	12[C], 7[O], 4[N],
TYR	361	CE1	30	1	15[C], 2[P], 9[O], 4[N],
TYR	361	CD1	30	1	2[P], 4[N], 10[O], 14[C],
TYR	361	CD2	21	1	6[O], 4[N], 11[C],
TYR	361	CE2	22	1	5[O], 4[N], 13[C],
VAL	362	CG2	1	1	1[O],
GLU	363	CD	4	1	1[C], 1[N], 2[O],
GLU	363	OE1	6	1	2[O], 2[N], 2[C],
GLU	363	CG	2	1	2[O],
GLU	363	OE2	3	1	2[O], 1[C],
SER	364	OG	22	1	7[C], 2[N], 11[O], 2[P],
SER	367	OG	4	1	1[P], 3[O],
Total = 118


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