Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: FAD_A_2(3G5R) / Model_2(3G5R/A) = [13.4]	Download	574.55	13.44	MSQSYINVIGAGLAGSEAAYQIAERGIPVKLYEMRGVKSTPQHKTDNFAELVCSNSLRGDALTNAVGLLKEEMRRLGSVILESAEATRVPAGGALAVDRDGFSQMVTEKVANHPLIEVVRDEITELPTDVITVIATGPLTSDALAEKIHALNDGDGFYFYDAAAPIIDVNTIDMSKVYLKSRYDKGEAAYLNAPMTKQEFMDFHEALVNAEEAPLNSFEKEKYFEGCMPIEVMAKRGIKTMLYGPMKPVGLEYPDDYTGPRDGEFKTPYAVVQLRQDNAAGSLYNIVGFQTHLKWGEQKRVFQMIPGLENAEFVRYGVMHRNSYMDSPNLLEQTYRSKKQPNLFFAGQMTGVEGYVESAASGLVAGINAARLFKEESEVIFPETTAIGSLAHYITHADSKHFQPMNVNFGIIKELEGERIRDKKARYEKIAERALADLEEFLTV
Consensus [pKd Mean = 13.40]	-	574 (s=0)	13 (s=0)	MSQSYINVIGAGLAGSEAAYQIAERGIPVKLYEMRGVKSTPQHKTDNFAELVCSNSLRGDALTNAVGLLKEEMRRLGSVILESAEATRVPAGGALAVDRDGFSQMVTEKVANHPLIEVVRDEITELPTDVITVIATGPLTSDALAEKIHALNDGDGFYFYDAAAPIIDVNTIDMSKVYLKSRYDKGEAAYLNAPMTKQEFMDFHEALVNAEEAPLNSFEKEKYFEGCMPIEVMAKRGIKTMLYGPMKPVGLEYPDDYTGPRDGEFKTPYAVVQLRQDNAAGSLYNIVGFQTHLKWGEQKRVFQMIPGLENAEFVRYGVMHRNSYMDSPNLLEQTYRSKKQPNLFFAGQMTGVEGYVESAASGLVAGINAARLFKEESEVIFPETTAIGSLAHYITHADSKHFQPMNVNFGIIKELEGERIRDKKARYEKIAERALADLEEFLTV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	9	CD1	7	1	4[C], 3[N],
ILE	9	CG2	13	1	5[N], 1[O], 7[C],
ILE	9	CG1	7	1	4[C], 3[N],
LEU	13	CD1	13	1	4[C], 2[P], 7[O],
LEU	13	CD2	19	1	2[P], 5[C], 10[O], 2[N],
LEU	13	CG	19	1	11[O], 1[N], 2[P], 5[C],
SER	16	OG	4	1	4[O],
TYR	32	CD1	3	1	2[N], 1[C],
TYR	32	CE1	1	1	1[C],
TYR	32	CG	5	1	2[N], 3[C],
TYR	32	CE2	2	1	1[N], 1[C],
TYR	32	CD2	4	1	2[N], 2[C],
GLU	33	OE1	21	1	1[P], 10[C], 5[N], 5[O],
GLU	33	CG	16	1	9[C], 3[N], 4[O],
GLU	33	CD	20	1	10[C], 1[P], 4[N], 5[O],
GLU	33	OE2	21	1	6[O], 4[N], 1[P], 10[C],
MET	34	CG	18	1	5[N], 3[O], 10[C],
MET	34	CE	18	1	5[N], 3[O], 10[C],
MET	34	SD	17	1	5[N], 3[O], 9[C],
ARG	35	CD	15	1	7[C], 1[P], 2[N], 5[O],
ARG	35	CG	15	1	3[N], 3[O], 9[C],
ARG	35	NE	16	1	1[P], 7[C], 2[N], 6[O],
ARG	35	CZ	14	1	6[O], 2[N], 1[P], 5[C],
LYS	38	CE	6	1	3[C], 3[N],
LYS	38	NZ	6	1	3[C], 3[N],
LYS	38	CG	9	1	4[C], 1[O], 4[N],
LYS	38	CD	11	1	5[N], 1[O], 5[C],
SER	39	OG	1	1	1[O],
THR	40	OG1	16	1	1[P], 9[C], 5[O], 1[N],
THR	40	CG2	19	1	6[O], 3[N], 9[C], 1[P],
PRO	41	CD	1	1	1[C],
GLN	42	OE1	12	1	9[C], 1[O], 2[N],
GLN	42	CD	11	1	2[N], 1[O], 8[C],
GLN	42	NE2	8	1	8[C],
GLN	42	CG	12	1	2[N], 2[O], 8[C],
HIS	43	CG	14	1	5[C], 1[P], 8[O],
HIS	43	ND1	19	1	1[P], 8[C], 9[O], 1[N],
HIS	43	NE2	24	1	10[C], 2[P], 1[N], 11[O],
HIS	43	CE1	26	1	1[N], 11[O], 12[C], 2[P],
HIS	43	CD2	15	1	5[C], 1[P], 9[O],
PHE	48	CG	1	1	1[O],
PHE	48	CE1	1	1	1[O],
PHE	48	CD1	1	1	1[O],
GLU	50	CD	1	1	1[O],
GLU	50	CG	3	1	3[O],
GLU	50	OE1	3	1	1[C], 2[O],
LEU	51	CD2	12	1	6[C], 2[N], 4[O],
LEU	51	CG	1	1	1[O],
VAL	52	CG2	30	1	8[O], 4[N], 1[P], 17[C],
VAL	52	CG1	26	1	1[P], 16[C], 7[O], 2[N],
CYS	53	SG	17	1	12[C], 1[O], 4[N],
SER	54	OG	9	1	4[C], 2[O], 3[N],
SER	56	OG	4	1	1[C], 2[O], 1[N],
LEU	57	CG	1	1	1[O],
LEU	57	CD2	4	1	1[C], 1[O], 2[N],
ARG	58	CD	3	1	1[C], 1[N], 1[O],
ARG	58	CZ	9	1	3[O], 2[N], 4[C],
ARG	58	NE	6	1	2[N], 2[O], 2[C],
ARG	58	CG	3	1	1[N], 1[O], 1[C],
ARG	99	NE	1	1	1[O],
ASP	121	OD1	2	1	1[C], 1[N],
ASP	121	CG	2	1	1[N], 1[C],
GLU	122	OE2	10	1	5[C], 5[N],
GLU	122	OE1	7	1	4[C], 3[N],
GLU	122	CD	10	1	5[C], 5[N],
GLU	122	CG	10	1	5[C], 5[N],
ILE	123	CD1	7	1	3[N], 4[C],
ILE	123	CG1	9	1	5[N], 4[C],
ILE	123	CG2	8	1	4[C], 4[N],
THR	124	CG2	3	1	1[C], 2[N],
THR	124	OG1	1	1	1[N],
ILE	134	CG2	4	1	2[N], 2[C],
THR	136	OG1	19	1	4[O], 5[N], 10[C],
THR	136	CG2	20	1	5[N], 5[O], 10[C],
PRO	138	CG	32	1	10[O], 3[N], 17[C], 2[P],
PRO	138	CD	31	1	17[C], 2[P], 1[N], 11[O],
LEU	139	CD2	6	1	1[O], 5[C],
LEU	139	CD1	13	1	3[O], 1[P], 9[C],
LEU	139	CG	12	1	1[P], 8[C], 3[O],
THR	140	CG2	11	1	5[C], 1[O], 5[N],
THR	140	OG1	19	1	5[O], 4[N], 1[P], 9[C],
SER	141	OG	11	1	6[C], 5[N],
LEU	144	CG	10	1	5[C], 5[N],
LEU	144	CD1	6	1	3[C], 3[N],
LEU	144	CD2	12	1	1[O], 5[N], 6[C],
HIS	320	CE1	14	1	2[N], 12[C],
HIS	320	NE2	12	1	2[N], 10[C],
HIS	320	CD2	9	1	1[N], 8[C],
HIS	320	CG	11	1	9[C], 2[N],
HIS	320	ND1	13	1	11[C], 2[N],
ARG	321	CD	1	1	1[C],
ARG	321	CG	3	1	3[C],
ASN	322	OD1	16	1	12[C], 1[N], 3[O],
ASN	322	ND2	2	1	2[C],
ASN	322	CG	8	1	1[N], 1[O], 6[C],
GLN	348	CD	27	1	13[C], 2[P], 2[N], 10[O],
GLN	348	CG	25	1	10[O], 2[N], 11[C], 2[P],
GLN	348	NE2	27	1	9[O], 3[N], 13[C], 2[P],
GLN	348	OE1	19	1	1[P], 10[C], 6[O], 2[N],
MET	349	CE	2	1	1[N], 1[C],
MET	349	SD	7	1	3[O], 1[N], 1[P], 2[C],
MET	349	CG	12	1	2[P], 3[C], 5[O], 2[N],
THR	350	OG1	1	1	1[O],
THR	350	CG2	1	1	1[O],
VAL	352	CG2	8	1	4[O], 1[P], 3[C],
GLU	353	CG	18	1	11[C], 4[N], 3[O],
GLU	353	OE1	6	1	3[C], 2[N], 1[O],
GLU	353	CD	12	1	7[C], 3[N], 2[O],
GLU	353	OE2	13	1	7[C], 4[N], 2[O],
TYR	355	CE1	30	1	4[N], 9[O], 2[P], 15[C],
TYR	355	CD1	30	1	4[N], 10[O], 14[C], 2[P],
TYR	355	CZ	26	1	15[C], 4[N], 7[O],
TYR	355	CD2	21	1	6[O], 4[N], 11[C],
TYR	355	CE2	22	1	5[O], 4[N], 13[C],
TYR	355	CG	23	1	12[C], 4[N], 7[O],
VAL	356	CG2	1	1	1[O],
GLU	357	OE2	3	1	1[C], 2[O],
GLU	357	OE1	6	1	2[C], 2[N], 2[O],
GLU	357	CG	2	1	2[O],
GLU	357	CD	4	1	2[O], 1[N], 1[C],
SER	358	OG	22	1	7[C], 2[P], 11[O], 2[N],
SER	361	OG	4	1	3[O], 1[P],
Total = 122


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