Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: NDP_A_5(5T79) / Model_1(5T79/A) = [11.6]	Download	1632.24	27.11	MYIADSARYEKMEYRKSGHSGLKLPILSLGLWQNFGDYDPIHNQREILRGAFDMGITHFDLANNYGGPAGAAEKNFGRIFREDFQAYRDELIISSKAGYHMWEGPYGEWGSRKSIISSCDQSLQRMGLDYVDIFYHHRPDPDTPLEETAEALMQLVRQGKALYIGISNYNGEDTKKMTEILKRKEAPFIIHQMRYNMFSRALLEDDLSPVLEEEGLGAITFSPLAQGLLTNRYLHGIPEDSRAHRKEIPFLSEEQVGSTLEKIKALQTIAVSRGQSLAQMALAWNLRQKSVTSVLVGASRLSQLQESVRMMDNLDFSPEEELRIDQILE
Consensus [pKd Mean = 11.60]	-	1632 (s=0)	27 (s=0)	MYIADSARYEKMEYRKSGHSGLKLPILSLGLWQNFGDYDPIHNQREILRGAFDMGITHFDLANNYGGPAGAAEKNFGRIFREDFQAYRDELIISSKAGYHMWEGPYGEWGSRKSIISSCDQSLQRMGLDYVDIFYHHRPDPDTPLEETAEALMQLVRQGKALYIGISNYNGEDTKKMTEILKRKEAPFIIHQMRYNMFSRALLEDDLSPVLEEEGLGAITFSPLAQGLLTNRYLHGIPEDSRAHRKEIPFLSEEQVGSTLEKIKALQTIAVSRGQSLAQMALAWNLRQKSVTSVLVGASRLSQLQESVRMMDNLDFSPEEELRIDQILE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	27	CD1	1	1	1[O],
LEU	29	CD1	6	1	3[C], 3[O],
LEU	29	CD2	1	1	1[O],
LEU	29	CG	3	1	2[O], 1[C],
LEU	31	CG	4	1	2[O], 2[C],
LEU	31	CD2	1	1	1[O],
LEU	31	CD1	4	1	2[C], 2[O],
TRP	32	CZ3	28	1	12[O], 2[P], 13[C], 1[N],
TRP	32	NE1	20	1	7[O], 1[P], 11[C], 1[N],
TRP	32	CD2	22	1	1[N], 8[O], 1[P], 12[C],
TRP	32	CE3	29	1	12[O], 2[P], 14[C], 1[N],
TRP	32	CE2	21	1	8[O], 1[P], 11[C], 1[N],
TRP	32	CZ2	19	1	6[O], 1[P], 11[C], 1[N],
TRP	32	CD1	20	1	1[N], 1[P], 11[C], 7[O],
TRP	32	CG	21	1	11[C], 1[P], 8[O], 1[N],
GLN	33	CG	19	1	9[O], 2[P], 8[C],
GLN	33	CD	19	1	6[C], 2[P], 11[O],
GLN	33	NE2	19	1	7[C], 2[P], 10[O],
GLN	33	OE1	20	1	12[O], 5[C], 3[P],
ASN	34	ND2	15	1	1[N], 5[C], 1[P], 8[O],
ASN	34	OD1	9	1	3[C], 1[P], 5[O],
ASN	34	CG	9	1	3[C], 1[P], 5[O],
PHE	35	CD1	1	1	1[O],
PHE	35	CE1	1	1	1[O],
ASP	39	OD1	1	1	1[O],
HIS	58	NE2	1	1	1[O],
ASP	60	OD1	12	1	2[N], 3[O], 7[C],
ASP	60	OD2	18	1	2[N], 5[O], 11[C],
ASP	60	CG	14	1	2[N], 3[O], 9[C],
LEU	61	CG	1	1	1[O],
LEU	61	CD1	1	1	1[O],
ASN	64	OD1	2	1	2[C],
TYR	65	CE2	18	1	11[C], 5[O], 2[N],
TYR	65	CD2	13	1	1[N], 3[O], 9[C],
TYR	65	CD1	14	1	9[C], 4[O], 1[N],
TYR	65	CE1	16	1	10[C], 4[O], 2[N],
TYR	65	CG	11	1	1[N], 8[C], 2[O],
TYR	65	CZ	18	1	2[N], 11[C], 5[O],
SER	94	OG	1	1	1[O],
LYS	96	CD	11	1	7[C], 2[O], 2[N],
LYS	96	CG	8	1	2[N], 2[O], 4[C],
LYS	96	NZ	16	1	2[N], 10[C], 4[O],
LYS	96	CE	15	1	2[N], 10[C], 3[O],
TYR	99	CD1	3	1	2[C], 1[O],
TYR	99	CE2	7	1	1[N], 1[O], 5[C],
TYR	99	CD2	7	1	1[N], 1[O], 5[C],
TYR	99	CE1	5	1	1[N], 3[C], 1[O],
TYR	99	CZ	7	1	1[N], 1[O], 5[C],
TYR	99	CG	5	1	1[N], 3[C], 1[O],
TYR	135	CG	1	1	1[N],
TYR	135	CZ	1	1	1[N],
TYR	135	CD1	1	1	1[N],
TYR	135	CE1	1	1	1[N],
TYR	135	CD2	1	1	1[N],
TYR	135	CE2	1	1	1[N],
HIS	137	CE1	12	1	2[N], 2[O], 8[C],
HIS	137	CD2	10	1	2[N], 7[C], 1[O],
HIS	137	CG	7	1	4[C], 1[O], 2[N],
HIS	137	NE2	13	1	3[O], 8[C], 2[N],
HIS	137	ND1	7	1	1[O], 4[C], 2[N],
ARG	138	CD	1	1	1[O],
ARG	138	CG	1	1	1[O],
SER	167	OG	10	1	7[C], 1[O], 2[N],
ASN	168	OD1	9	1	2[N], 6[C], 1[O],
ASN	168	ND2	9	1	2[N], 6[C], 1[O],
ASN	168	CG	8	1	2[N], 1[O], 5[C],
GLN	192	CG	16	1	11[C], 3[O], 2[N],
GLN	192	CD	16	1	11[C], 3[O], 2[N],
GLN	192	NE2	14	1	2[N], 9[C], 3[O],
GLN	192	OE1	18	1	2[N], 11[C], 5[O],
ARG	194	NE	4	1	2[C], 2[O],
ARG	194	CD	7	1	5[C], 2[O],
ARG	194	CG	7	1	2[O], 5[C],
ARG	194	CZ	1	1	1[O],
ASN	196	OD1	1	1	1[O],
ASN	196	ND2	1	1	1[O],
ASN	196	CG	1	1	1[O],
ILE	219	CG2	2	1	1[N], 1[O],
ILE	219	CG1	3	1	1[O], 2[C],
ILE	219	CD1	4	1	2[O], 2[C],
PHE	221	CE2	15	1	3[O], 10[C], 2[N],
PHE	221	CZ	17	1	4[O], 11[C], 2[N],
PHE	221	CE1	20	1	6[O], 1[P], 11[C], 2[N],
PHE	221	CG	23	1	2[N], 9[O], 11[C], 1[P],
PHE	221	CD2	18	1	5[O], 11[C], 2[N],
PHE	221	CD1	24	1	11[C], 2[P], 9[O], 2[N],
SER	222	OG	26	1	2[N], 2[P], 12[C], 10[O],
PRO	223	CD	20	1	1[N], 2[P], 8[C], 9[O],
PRO	223	CG	14	1	8[O], 4[C], 2[P],
LEU	224	CG	24	1	10[C], 2[P], 7[O], 5[N],
LEU	224	CD2	19	1	5[O], 1[P], 8[C], 5[N],
LEU	224	CD1	26	1	5[N], 9[O], 10[C], 2[P],
GLN	226	NE2	24	1	1[N], 9[O], 12[C], 2[P],
GLN	226	CG	15	1	8[O], 5[C], 2[P],
GLN	226	CD	21	1	1[N], 2[P], 9[C], 9[O],
GLN	226	OE1	24	1	1[N], 11[O], 10[C], 2[P],
LEU	229	CG	1	1	1[O],
LEU	229	CD1	1	1	1[O],
THR	230	OG1	21	1	5[N], 5[O], 1[P], 10[C],
THR	230	CG2	24	1	7[O], 2[P], 10[C], 5[N],
ASN	231	ND2	7	1	4[C], 3[N],
ASN	231	CG	7	1	3[N], 4[C],
ASN	231	OD1	5	1	3[N], 2[C],
ARG	232	CD	14	1	2[N], 5[O], 1[P], 6[C],
ARG	232	CZ	22	1	9[C], 2[P], 7[O], 4[N],
ARG	232	CG	13	1	3[N], 5[O], 1[P], 4[C],
ARG	232	NE	22	1	10[C], 1[P], 7[O], 4[N],
TYR	233	CE1	1	1	1[O],
TYR	233	CZ	1	1	1[O],
TYR	233	CE2	1	1	1[O],
SER	276	OG	5	1	3[C], 2[N],
GLN	279	OE1	1	1	1[N],
GLN	279	CD	1	1	1[N],
GLN	279	NE2	1	1	1[N],
GLN	279	CG	2	1	1[C], 1[N],
LEU	282	CD1	6	1	1[O], 3[C], 2[N],
LEU	282	CD2	7	1	1[N], 1[P], 1[C], 4[O],
LEU	282	CG	6	1	2[N], 1[O], 2[C], 1[P],
ASN	285	ND2	2	1	2[O],
VAL	294	CG2	1	1	1[O],
VAL	294	CG1	1	1	1[O],
LEU	295	CG	20	1	2[N], 2[P], 9[C], 7[O],
LEU	295	CD2	19	1	2[N], 5[O], 11[C], 1[P],
LEU	295	CD1	13	1	7[C], 5[O], 1[N],
VAL	296	CG2	15	1	6[O], 2[P], 6[C], 1[N],
VAL	296	CG1	14	1	5[O], 2[P], 5[C], 2[N],
SER	299	OG	21	1	10[C], 1[P], 6[O], 4[N],
ARG	300	NE	2	1	2[O],
ARG	300	CD	2	1	2[O],
ARG	300	CG	4	1	2[O], 1[C], 1[P],
ARG	300	CZ	3	1	2[O], 1[P],
SER	302	OG	6	1	2[N], 4[C],
GLN	303	NE2	23	1	7[O], 1[P], 10[C], 5[N],
GLN	303	CD	23	1	10[C], 1[P], 7[O], 5[N],
GLN	303	CG	22	1	10[C], 1[P], 6[O], 5[N],
GLN	303	OE1	23	1	5[N], 7[O], 1[P], 10[C],
LEU	304	CD2	1	1	1[N],
GLU	306	CD	6	1	3[C], 3[N],
GLU	306	OE2	3	1	2[N], 1[C],
GLU	306	CG	9	1	5[C], 4[N],
GLU	306	OE1	5	1	2[N], 3[C],
SER	307	OG	9	1	4[N], 1[O], 4[C],
Total = 142


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