Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C6_S1
Complex: 35G_D_10(1BHN) / Model_29(1BHN/D) = [7.0]	Download	1054.97	7.67	MERTLVIIKPDGVRRHLVGSIIQRFEAKGLAIAEMKFETMTPELAKEHYQHLTERSFFDELIDYMTSGPVVYLVLVGEEVIDIVRKMVGATKAADAVPGTIRGDYALPGTENIIHASDSRDAAVKEIARFFPPFDINKPSEKAAK
Complex: GDP_D_12(1NUE) / Model_61(1NUE/D) = [5.5]	Download	1113.81	4.59	MERTLVIIKPDGVRRHLVGSIIQRFEAKGLAIAEMKFETMTPELAKEHYQHLTERSFFDELIDYMTSGPVVYLVLVGEEVIDIVRKMVGATKAADAVPGTIRGDYALPGTENIIHASDSRDAAVKEIARFFPPFDINKPSEKAAK
Complex: ADP_B_9(2HVE) / Model_68(2HVE/B) = [5.4]	Download	1144.80	4.17	MERTLVIIKPDGVRRHLVGSIIQRFEAKGLAIAEMKFETMTPELAKEHYQHLTERSFFDELIDYMTSGPVVYLVLVGEEVIDIVRKMVGATKAADAVPGTIRGDYALPGTENIIHASDSRDAAVKEIARFFPPFDINKPSEKAAK
Complex: PCG_C_11(1BE4) / Model_38(1BE4/C) = [4.2]	Download	644.04	14.29	MERTLVIIKPDGVRRHLVGSIIQRFEAKGLAIAEMKFETMTPELAKEHYQHLTERSFFDELIDYMTSGPVVYLVLVGEEVIDIVRKMVGATKAADAVPGTIRGDYALPGTENIIHASDSRDAAVKEIARFFPPFDINKPSEKAAK
Consensus [pKd Mean = 5.52]	-	989 (s=201)	7 (s=4)	MERTLVIIKPDGVRRHLVGSIIQRFEAKGLAIAEMKFETMTPELAKEHYQHLTERSFFDELIDYMTSGPVVYLVLVGEEVIDIVRKMVGATKAADAVPGTIRGDYALPGTENIIHASDSRDAAVKEIARFFPPFDINKPSEKAAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	7	CG1	3	4	2[O], 1[P],
ILE	7	CD1	4	4	1[P], 3[O],
ILE	7	CG2	1	4	1[O],
LYS	9	CD	50	4	24[O], 24[C], 2[P],
LYS	9	NZ	92	4	36[C], 10[N], 8[P], 38[O],
LYS	9	CE	68	4	25[C], 6[N], 5[P], 32[O],
LYS	9	CG	30	4	2[P], 13[C], 15[O],
ASP	11	CG	1	4	1[O],
ASP	11	OD2	4	4	4[O],
ASP	11	OD1	5	4	5[O],
HIS	48	ND1	6	4	4[O], 1[P], 1[C],
HIS	48	CG	1	4	1[O],
HIS	48	CD2	13	4	5[O], 1[P], 7[C],
HIS	48	CE1	11	4	2[P], 3[C], 6[O],
HIS	48	NE2	26	4	2[P], 9[C], 15[O],
TYR	49	CE2	59	4	25[C], 1[N], 4[P], 29[O],
TYR	49	CZ	78	4	37[O], 6[N], 8[P], 27[C],
TYR	49	CD1	79	4	39[O], 27[C], 5[N], 8[P],
TYR	49	CE1	87	4	8[P], 6[N], 31[C], 42[O],
TYR	49	CD2	52	4	24[O], 3[P], 1[N], 24[C],
TYR	49	CG	57	4	27[O], 1[N], 5[P], 24[C],
HIS	51	CE1	44	4	26[O], 7[P], 11[C],
HIS	51	NE2	53	4	28[O], 2[N], 7[P], 16[C],
HIS	51	CD2	33	4	7[P], 7[C], 19[O],
HIS	51	CG	20	4	3[P], 4[C], 13[O],
HIS	51	ND1	27	4	5[P], 6[C], 16[O],
LEU	52	CG	79	4	10[N], 8[P], 35[C], 26[O],
LEU	52	CD1	110	4	46[C], 8[P], 15[N], 41[O],
LEU	52	CD2	66	4	23[O], 27[C], 10[N], 6[P],
ARG	55	CG	43	4	14[O], 10[N], 2[P], 17[C],
ARG	55	CD	18	4	9[C], 6[N], 3[O],
ARG	55	CZ	29	4	2[P], 6[N], 12[C], 9[O],
ARG	55	NE	27	4	8[O], 10[C], 7[N], 2[P],
SER	56	OG	32	4	14[C], 15[N], 3[O],
PHE	57	CD2	98	4	25[N], 2[P], 50[C], 21[O],
PHE	57	CE2	105	4	26[O], 50[C], 25[N], 4[P],
PHE	57	CD1	98	4	48[C], 25[N], 2[P], 23[O],
PHE	57	CG	94	4	1[P], 25[N], 50[C], 18[O],
PHE	57	CZ	113	4	33[O], 5[P], 25[N], 50[C],
PHE	57	CE1	109	4	29[O], 50[C], 5[P], 25[N],
PHE	58	CD1	4	4	4[O],
GLU	60	OE2	8	4	6[N], 2[C],
GLU	60	OE1	32	4	2[O], 16[N], 14[C],
GLU	60	CG	13	4	5[C], 8[N],
GLU	60	CD	18	4	11[N], 7[C],
LEU	61	CD2	112	4	35[O], 49[C], 5[P], 23[N],
LEU	61	CG	93	4	23[O], 3[P], 21[N], 46[C],
LEU	61	CD1	100	4	21[N], 4[P], 48[C], 27[O],
TYR	64	CE1	16	4	7[O], 6[C], 3[N],
TYR	64	CE2	50	4	15[O], 12[N], 23[C],
TYR	64	CD2	39	4	11[O], 19[C], 9[N],
TYR	64	CZ	27	4	13[C], 4[N], 10[O],
TYR	64	CD1	16	4	7[O], 3[N], 6[C],
TYR	64	CG	11	4	5[O], 3[C], 3[N],
MET	65	SD	34	4	16[O], 2[P], 16[C],
MET	65	CE	16	4	11[O], 2[P], 3[C],
MET	65	CG	31	4	17[C], 1[P], 13[O],
ARG	85	CZ	37	4	8[P], 1[C], 28[O],
ARG	85	CG	11	4	8[O], 3[P],
ARG	85	NE	24	4	6[P], 18[O],
ARG	85	CD	15	4	3[P], 12[O],
VAL	88	CG1	18	4	14[O], 4[P],
VAL	88	CG2	5	4	5[O],
THR	91	CG2	120	4	46[O], 8[P], 18[N], 48[C],
THR	91	OG1	99	4	38[C], 11[N], 8[P], 42[O],
LYS	92	CE	30	4	15[C], 11[N], 4[O],
LYS	92	NZ	20	4	3[O], 10[C], 7[N],
LYS	92	CG	40	4	21[C], 11[N], 8[O],
LYS	92	CD	22	4	5[O], 11[C], 6[N],
ARG	102	CG	5	4	5[O],
ARG	102	CZ	57	4	30[O], 20[C], 7[P],
ARG	102	CD	30	4	9[C], 5[P], 16[O],
ARG	102	NE	44	4	26[O], 13[C], 5[P],
THR	110	OG1	50	4	17[N], 26[C], 7[O],
THR	110	CG2	74	4	12[O], 37[C], 25[N],
GLU	111	CG	2	4	1[O], 1[N],
ASN	112	CG	95	4	14[N], 5[P], 43[C], 33[O],
ASN	112	OD1	90	4	33[O], 5[P], 12[N], 40[C],
ASN	112	ND2	111	4	45[C], 16[N], 8[P], 42[O],
ILE	114	CG2	10	4	10[O],
ILE	114	CG1	1	4	1[O],
HIS	115	CG	51	4	15[C], 7[P], 29[O],
HIS	115	CD2	30	4	19[O], 6[C], 5[P],
HIS	115	CE1	52	4	8[P], 15[C], 29[O],
HIS	115	NE2	35	4	24[O], 5[P], 6[C],
HIS	115	ND1	67	4	39[O], 8[P], 20[C],
ASP	118	OD2	20	4	5[P], 1[C], 14[O],
ASP	118	OD1	23	4	16[O], 1[C], 6[P],
ASP	118	CG	26	4	6[P], 20[O],
GLU	126	OE2	7	4	7[O],
GLU	126	OE1	8	4	7[O], 1[P],
GLU	126	CD	1	4	1[O],
Total = 92


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