Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: FNR_A_5(4N02) / Model_34(4N02/A) = [10.6]	Download	766.27	16.28	MTTNRKDEHILYALEQKSSYNSFDEVELIHSSLPLYNLDEIDLSTEFAGRKWDFPFYINAMTGGSNKGREINQKLAQVAETCGILFVTGSYSAALKNPTDDSFSVKSSHPNLLLGTNIGLDKPVELGLQTVEEMNPVLLQVHVNVMQELLMPEGERKFRSWQSHLADYSKQIPVPIVLKEVGFGMDAKTIERAYEFGVRTVDLSGRGGTSFAYIENRRSGQRDYLNQWGQSTMQALLNAQEWKDKVELLVSGGVRNPLDMIKCLVFGAKAVGLSRTVLELVETYTVEEVIGIVQGWKADLRLIMCSLNCATIADLQKVDYLLYGKLKEANDQMKKA
Complex: FMN_A_5(3DH7) / Model_15(3DH7/A) = [6.2]	Download	1330.59	16.55	MTTNRKDEHILYALEQKSSYNSFDEVELIHSSLPLYNLDEIDLSTEFAGRKWDFPFYINAMTGGSNKGREINQKLAQVAETCGILFVTGSYSAALKNPTDDSFSVKSSHPNLLLGTNIGLDKPVELGLQTVEEMNPVLLQVHVNVMQELLMPEGERKFRSWQSHLADYSKQIPVPIVLKEVGFGMDAKTIERAYEFGVRTVDLSGRGGTSFAYIENRRSGQRDYLNQWGQSTMQALLNAQEWKDKVELLVSGGVRNPLDMIKCLVFGAKAVGLSRTVLELVETYTVEEVIGIVQGWKADLRLIMCSLNCATIADLQKVDYLLYGKLKEANDQMKKA
Consensus [pKd Mean = 8.40]	-	1048 (s=282)	16 (s=0)	MTTNRKDEHILYALEQKSSYNSFDEVELIHSSLPLYNLDEIDLSTEFAGRKWDFPFYINAMTGGSNKGREINQKLAQVAETCGILFVTGSYSAALKNPTDDSFSVKSSHPNLLLGTNIGLDKPVELGLQTVEEMNPVLLQVHVNVMQELLMPEGERKFRSWQSHLADYSKQIPVPIVLKEVGFGMDAKTIERAYEFGVRTVDLSGRGGTSFAYIENRRSGQRDYLNQWGQSTMQALLNAQEWKDKVELLVSGGVRNPLDMIKCLVFGAKAVGLSRTVLELVETYTVEEVIGIVQGWKADLRLIMCSLNCATIADLQKVDYLLYGKLKEANDQMKKA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	6	CD	8	2	1[N], 6[C], 1[O],
LYS	6	NZ	8	2	2[N], 5[C], 1[O],
LYS	6	CE	6	2	1[O], 1[N], 4[C],
LYS	6	CG	2	2	1[O], 1[C],
GLU	8	OE1	6	2	1[O], 4[C], 1[N],
HIS	9	ND1	15	2	1[O], 3[N], 11[C],
HIS	9	CG	23	2	18[C], 3[N], 2[O],
HIS	9	NE2	13	2	10[C], 2[N], 1[O],
HIS	9	CD2	20	2	17[C], 2[N], 1[O],
HIS	9	CE1	13	2	1[O], 2[N], 10[C],
ILE	10	CD1	5	2	5[C],
ILE	10	CG2	6	2	6[C],
ILE	10	CG1	11	2	1[N], 10[C],
TYR	12	CD2	5	2	5[C],
TYR	12	CE2	2	2	2[C],
LEU	14	CG	3	2	3[C],
LEU	14	CD1	3	2	3[C],
LEU	14	CD2	5	2	5[C],
GLN	16	NE2	1	2	1[O],
GLN	16	CD	1	2	1[O],
GLN	16	OE1	4	2	3[O], 1[C],
SER	18	OG	2	2	2[C],
SER	19	OG	1	2	1[O],
TYR	20	CD1	2	2	1[O], 1[C],
TYR	20	CE1	3	2	1[C], 2[O],
ASN	21	OD1	3	2	2[O], 1[P],
ASN	21	ND2	3	2	3[O],
ASN	21	CG	2	2	2[O],
TYR	57	CZ	1	2	1[O],
TYR	57	CD2	1	2	1[O],
TYR	57	CE2	3	2	2[O], 1[C],
ASN	59	OD1	31	2	1[P], 12[O], 14[C], 4[N],
ASN	59	ND2	38	2	3[N], 18[C], 15[O], 2[P],
ASN	59	CG	41	2	2[P], 14[O], 20[C], 5[N],
MET	61	CE	29	2	3[N], 19[C], 7[O],
MET	61	CG	55	2	34[C], 8[N], 2[P], 11[O],
MET	61	SD	39	2	4[N], 26[C], 8[O], 1[P],
THR	62	OG1	25	2	3[O], 5[N], 17[C],
THR	62	CG2	15	2	1[O], 11[C], 3[N],
ILE	71	CG2	2	2	2[C],
ILE	71	CD1	5	2	5[C],
ILE	71	CG1	3	2	3[C],
PHE	86	CE1	1	2	1[O],
VAL	87	CG1	18	2	7[C], 6[N], 5[O],
VAL	87	CG2	4	2	2[C], 2[O],
THR	88	OG1	3	2	1[O], 1[C], 1[N],
SER	90	OG	15	2	6[C], 5[N], 4[O],
SER	92	OG	1	2	1[O],
PHE	103	CE1	1	2	1[O],
PHE	103	CE2	1	2	1[O],
PHE	103	CZ	2	2	2[O],
ASN	117	ND2	27	2	7[O], 8[N], 12[C],
ASN	117	CG	23	2	10[C], 7[N], 6[O],
ASN	117	OD1	27	2	7[O], 12[C], 8[N],
GLN	140	NE2	8	2	2[N], 3[C], 3[O],
GLN	140	CG	5	2	1[C], 2[N], 2[O],
GLN	140	OE1	18	2	3[N], 8[C], 7[O],
GLN	140	CD	9	2	2[N], 4[C], 3[O],
HIS	142	CG	23	2	10[C], 7[N], 6[O],
HIS	142	NE2	17	2	4[O], 5[N], 8[C],
HIS	142	ND1	22	2	5[O], 8[N], 9[C],
HIS	142	CD2	17	2	4[O], 8[C], 5[N],
HIS	142	CE1	19	2	8[C], 7[N], 4[O],
ASN	144	ND2	16	2	4[O], 4[N], 8[C],
ASN	144	OD1	4	2	2[O], 1[N], 1[C],
ASN	144	CG	9	2	4[N], 3[C], 2[O],
GLN	147	OE1	28	2	16[C], 8[N], 4[O],
GLN	147	NE2	28	2	4[O], 8[N], 16[C],
GLN	147	CD	24	2	13[C], 8[N], 3[O],
LYS	179	CE	39	2	22[C], 7[N], 10[O],
LYS	179	CG	23	2	7[O], 5[N], 11[C],
LYS	179	CD	30	2	7[O], 6[N], 17[C],
LYS	179	NZ	46	2	13[O], 25[C], 8[N],
GLU	180	OE2	2	2	1[O], 1[C],
GLU	180	CG	4	2	3[O], 1[C],
GLU	180	CD	3	2	3[O],
GLU	180	OE1	8	2	3[O], 4[C], 1[N],
VAL	181	CG2	39	2	22[C], 8[N], 9[O],
VAL	181	CG1	42	2	10[O], 8[N], 24[C],
ASP	202	OD1	14	2	7[C], 7[O],
ASP	202	CG	14	2	8[O], 6[C],
ASP	202	OD2	19	2	1[N], 9[C], 9[O],
SER	204	OG	32	2	15[C], 3[N], 1[P], 13[O],
THR	209	OG1	46	2	2[P], 14[O], 27[C], 3[N],
THR	209	CG2	46	2	27[C], 3[N], 2[P], 14[O],
PHE	211	CE1	52	2	32[C], 8[N], 1[P], 11[O],
PHE	211	CZ	57	2	14[O], 1[P], 8[N], 34[C],
PHE	211	CD1	44	2	28[C], 7[N], 1[P], 8[O],
PHE	211	CE2	57	2	2[P], 13[O], 34[C], 8[N],
PHE	211	CG	47	2	7[N], 33[C], 7[O],
PHE	211	CD2	55	2	13[O], 8[N], 34[C],
ILE	214	CD1	33	2	5[N], 24[C], 4[O],
ILE	214	CG1	18	2	16[C], 1[N], 1[O],
ILE	214	CG2	12	2	12[C],
THR	232	CG2	1	2	1[O],
THR	232	OG1	8	2	2[P], 5[O], 1[C],
SER	251	OG	26	2	10[C], 2[P], 14[O],
VAL	254	CG2	9	2	1[C], 2[P], 6[O],
VAL	254	CG1	4	2	1[P], 3[O],
ARG	255	CG	1	2	1[O],
LEU	273	CD1	1	2	1[O],
LEU	273	CD2	2	2	1[O], 1[P],
LEU	273	CG	5	2	4[O], 1[P],
SER	274	OG	30	2	4[N], 17[C], 8[O], 1[P],
ARG	275	CG	9	2	1[P], 5[O], 3[C],
ARG	275	NE	4	2	2[O], 1[P], 1[C],
ARG	275	CD	7	2	2[C], 1[P], 4[O],
ARG	275	CZ	1	2	1[O],
THR	276	CG2	1	2	1[O],
THR	276	OG1	5	2	1[P], 4[O],
VAL	277	CG2	1	2	1[O],
LEU	278	CG	6	2	6[C],
LEU	278	CD2	9	2	8[C], 1[O],
LEU	278	CD1	5	2	5[C],
Total = 114


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