Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: J7V_E_5(2YA3) / Model_11(2YA3/E) = [9.4]	Download	1310.48	7.48	METVISSDSSPAVENEHPQETPESNNSVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVLTGGEKKP
Complex: ATP_E_5(2V92) / Model_7(2V92/E) = [7.5]	Download	1060.84	19.00	METVISSDSSPAVENEHPQETPESNNSVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVLTGGEKKP
Complex: ADP_C_13(4QFR) / Model_21(4QFR/C) = [5.8]	Download	725.72	22.31	METVISSDSSPAVENEHPQETPESNNSVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVLTGGEKKP
Complex: AMP_C_11(4QFS) / Model_17(4QFS/C) = [3.8]	Download	832.03	3.72	METVISSDSSPAVENEHPQETPESNNSVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVLTGGEKKP
Consensus [pKd Mean = 6.62]	-	982 (s=224)	13 (s=7)	METVISSDSSPAVENEHPQETPESNNSVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVLTGGEKKP

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	70	CG	19	4	5[P], 14[O],
ARG	70	CD	25	4	2[C], 5[P], 18[O],
ARG	70	CZ	36	4	7[P], 1[N], 5[C], 23[O],
ARG	70	NE	30	4	4[C], 6[P], 20[O],
LEU	74	CD1	5	4	2[O], 1[N], 2[C],
LEU	74	CG	2	4	2[O],
MET	85	SD	28	4	4[O], 14[C], 10[N],
MET	85	CG	36	4	10[N], 16[C], 1[P], 9[O],
MET	85	CE	28	4	1[P], 12[C], 10[N], 5[O],
LEU	86	CG	4	4	2[C], 2[O],
LEU	86	CD1	6	4	3[O], 3[C],
THR	87	CG2	54	4	8[N], 5[P], 18[C], 23[O],
THR	87	OG1	49	4	5[N], 16[C], 5[P], 23[O],
ILE	88	CG1	18	4	5[P], 13[O],
ILE	88	CD1	12	4	9[O], 3[P],
ILE	88	CG2	15	4	3[P], 12[O],
THR	89	OG1	42	4	5[P], 2[N], 12[C], 23[O],
THR	89	CG2	40	4	22[O], 2[N], 5[P], 11[C],
ASP	90	CG	34	4	13[O], 4[N], 14[C], 3[P],
ASP	90	OD2	31	4	10[O], 2[P], 5[N], 14[C],
ASP	90	OD1	39	4	16[O], 3[P], 5[N], 15[C],
ILE	92	CD1	9	4	3[P], 6[O],
ILE	92	CG1	3	4	3[O],
ASN	93	ND2	16	4	9[C], 7[O],
ASN	93	OD1	4	4	2[C], 2[O],
ASN	93	CG	7	4	2[O], 5[C],
TRP	117	CE3	4	4	4[O],
TRP	117	CZ3	8	4	4[C], 4[O],
TRP	117	CZ2	5	4	2[C], 3[O],
TRP	117	CE2	1	4	1[O],
ARG	118	CD	2	4	2[O],
ARG	118	NE	9	4	3[O], 4[C], 2[N],
ARG	118	CG	4	4	1[C], 3[O],
ARG	118	CZ	7	4	2[O], 2[N], 3[C],
TYR	121	CE2	12	4	5[O], 5[C], 2[N],
TYR	121	CZ	9	4	5[C], 4[O],
TYR	121	CD2	9	4	5[C], 4[O],
TYR	121	CD1	4	4	2[C], 2[O],
TYR	121	CE1	8	4	5[C], 3[O],
TYR	121	CG	5	4	3[C], 2[O],
LEU	122	CD2	12	4	5[O], 7[C],
LEU	122	CD1	16	4	8[C], 3[N], 5[O],
LEU	122	CG	6	4	4[O], 2[C],
LYS	127	CD	26	4	7[N], 14[C], 5[O],
LYS	127	CG	26	4	6[O], 15[C], 5[N],
LYS	127	CE	20	4	5[O], 10[C], 5[N],
LYS	127	NZ	22	4	6[O], 1[P], 5[N], 10[C],
PRO	128	CG	6	4	4[N], 2[C],
PRO	128	CD	6	4	2[C], 4[N],
LEU	129	CD1	22	4	10[N], 11[C], 1[O],
LEU	129	CD2	12	4	6[C], 6[N],
LEU	129	CG	17	4	8[C], 9[N],
VAL	130	CG2	22	4	1[O], 10[N], 11[C],
VAL	130	CG1	20	4	1[O], 9[N], 10[C],
CYS	131	SG	5	4	1[C], 4[N],
SER	144	OG	4	4	3[N], 1[C],
LEU	145	CD2	11	4	3[O], 4[N], 1[P], 3[C],
LEU	145	CG	1	4	1[N],
ASN	148	CG	11	4	6[C], 5[N],
ASN	148	ND2	7	4	4[N], 3[C],
ASN	148	OD1	8	4	4[C], 4[N],
ILE	150	CG2	45	4	10[N], 19[C], 3[P], 13[O],
ILE	150	CG1	45	4	13[O], 10[N], 19[C], 3[P],
ILE	150	CD1	43	4	3[P], 10[N], 18[C], 12[O],
HIS	151	CE1	44	4	24[O], 6[P], 2[N], 12[C],
HIS	151	CD2	33	4	6[P], 5[C], 22[O],
HIS	151	ND1	47	4	6[P], 4[N], 13[C], 24[O],
HIS	151	NE2	39	4	23[O], 2[N], 8[C], 6[P],
HIS	151	CG	39	4	8[C], 2[N], 6[P], 23[O],
ARG	152	NE	25	4	16[O], 2[N], 5[P], 2[C],
ARG	152	CG	44	4	19[O], 12[C], 8[N], 5[P],
ARG	152	CZ	23	4	1[C], 4[P], 18[O],
ARG	152	CD	30	4	17[O], 4[N], 5[P], 4[C],
LEU	153	CG	10	4	4[C], 6[N],
LEU	153	CD1	12	4	6[C], 6[N],
LEU	153	CD2	6	4	4[N], 2[C],
PRO	154	CG	18	4	10[C], 8[N],
PRO	154	CD	20	4	10[C], 10[N],
ILE	156	CD1	2	4	2[N],
ILE	166	CG2	9	4	3[O], 4[N], 2[C],
ILE	166	CG1	2	4	2[N],
THR	168	CG2	3	4	3[O],
HIS	169	CD2	1	4	1[O],
HIS	169	CG	3	4	1[P], 2[O],
HIS	169	CE1	12	4	10[O], 1[P], 1[C],
HIS	169	ND1	13	4	1[C], 1[P], 11[O],
HIS	169	NE2	4	4	2[O], 1[P], 1[C],
LYS	170	CD	7	4	2[C], 1[P], 4[O],
LYS	170	CG	5	4	3[O], 1[P], 1[C],
LYS	170	NZ	21	4	2[P], 3[N], 7[C], 9[O],
LYS	170	CE	14	4	8[O], 2[P], 4[C],
ILE	198	CD1	9	4	1[O], 4[N], 4[C],
ILE	198	CG1	7	4	3[N], 4[C],
ILE	198	CG2	9	4	5[N], 4[C],
MET	206	CG	4	4	2[N], 2[C],
MET	206	SD	1	4	1[N],
ILE	219	CG2	4	4	2[N], 2[C],
PHE	220	CZ	2	4	1[O], 1[N],
PHE	220	CE2	2	4	2[O],
PHE	220	CE1	5	4	2[C], 2[N], 1[O],
PHE	220	CD1	4	4	2[N], 2[C],
PHE	220	CD2	2	4	2[O],
PHE	220	CG	1	4	1[O],
HIS	223	CE1	4	4	2[C], 2[N],
HIS	223	CD2	8	4	4[N], 4[C],
HIS	223	CG	7	4	4[C], 3[N],
HIS	223	NE2	7	4	3[N], 4[C],
HIS	223	ND1	4	4	2[C], 2[N],
ARG	224	NE	7	4	2[O], 5[C],
ARG	224	CG	2	4	2[C],
ARG	224	CZ	6	4	3[C], 3[O],
ARG	224	CD	6	4	2[O], 4[C],
VAL	225	CG1	23	4	1[P], 5[N], 10[C], 7[O],
VAL	225	CG2	15	4	3[O], 6[C], 5[N], 1[P],
SER	226	OG	33	4	2[N], 7[P], 3[C], 21[O],
LEU	228	CD1	2	4	1[N], 1[C],
LEU	228	CD2	9	4	5[C], 4[N],
LEU	228	CG	5	4	3[N], 2[C],
PRO	229	CD	9	4	5[C], 4[N],
PRO	229	CG	7	4	3[N], 4[C],
VAL	237	CG2	2	4	2[N],
ASP	239	OD1	9	4	6[C], 3[N],
ASP	239	CG	2	4	1[C], 1[N],
ILE	240	CD1	22	4	4[O], 8[N], 1[P], 9[C],
ILE	240	CG2	20	4	1[P], 6[N], 9[C], 4[O],
ILE	240	CG1	18	4	1[P], 7[N], 8[C], 2[O],
SER	242	OG	34	4	15[O], 3[P], 5[N], 11[C],
LYS	243	NZ	40	4	7[P], 8[C], 25[O],
LYS	243	CG	22	4	17[O], 5[P],
LYS	243	CE	32	4	7[P], 3[C], 22[O],
LYS	243	CD	33	4	23[O], 2[C], 8[P],
PHE	244	CE2	27	4	16[C], 3[N], 1[P], 7[O],
PHE	244	CD2	29	4	2[P], 2[N], 15[C], 10[O],
PHE	244	CG	29	4	12[O], 2[P], 2[N], 13[C],
PHE	244	CE1	26	4	2[P], 2[N], 14[C], 8[O],
PHE	244	CZ	24	4	6[O], 16[C], 2[N],
PHE	244	CD1	30	4	12[O], 14[C], 2[N], 2[P],
ASP	245	CG	10	4	3[O], 5[C], 1[N], 1[P],
ASP	245	OD1	11	4	6[C], 1[N], 4[O],
ASP	245	OD2	13	4	4[O], 1[P], 2[N], 6[C],
ILE	247	CD1	2	4	2[O],
ILE	247	CG1	1	4	1[O],
HIS	268	NE2	6	4	2[O], 1[N], 3[C],
HIS	268	CE1	13	4	1[N], 10[C], 2[O],
HIS	268	ND1	12	4	2[O], 9[C], 1[N],
HIS	268	CG	2	4	1[O], 1[C],
ARG	269	CD	21	4	3[N], 14[C], 4[O],
ARG	269	CZ	19	4	3[O], 12[C], 4[N],
ARG	269	CG	14	4	2[O], 1[N], 11[C],
ARG	269	NE	20	4	13[C], 3[N], 4[O],
HIS	271	NE2	6	4	5[C], 1[N],
HIS	271	CD2	7	4	1[N], 6[C],
HIS	271	CG	4	4	1[N], 3[C],
HIS	271	CE1	2	4	2[C],
HIS	271	ND1	2	4	2[C],
TYR	272	CE2	7	4	6[C], 1[N],
TYR	272	CG	11	4	1[O], 1[N], 9[C],
TYR	272	CD2	10	4	1[N], 8[C], 1[O],
TYR	272	CD1	10	4	8[C], 1[N], 1[O],
TYR	272	CZ	7	4	1[N], 6[C],
TYR	272	CE1	9	4	8[C], 1[N],
PHE	273	CZ	4	4	2[N], 2[C],
PHE	273	CG	5	4	2[C], 1[N], 2[O],
PHE	273	CD1	10	4	2[O], 5[C], 3[N],
PHE	273	CE2	2	4	1[N], 1[C],
PHE	273	CE1	10	4	1[O], 3[N], 6[C],
GLU	274	OE1	1	4	1[C],
VAL	276	CG2	10	4	5[N], 5[C],
VAL	276	CG1	7	4	4[C], 3[N],
LEU	277	CD2	9	4	5[N], 4[C],
LEU	277	CG	12	4	5[N], 6[C], 1[O],
LEU	277	CD1	15	4	1[O], 9[C], 5[N],
LYS	278	CG	4	4	2[N], 2[C],
LYS	278	CE	1	4	1[N],
LYS	278	CD	1	4	1[N],
LEU	292	CD2	5	4	2[N], 2[C], 1[O],
VAL	297	CG1	23	4	5[N], 2[P], 10[C], 6[O],
VAL	297	CG2	28	4	9[O], 6[N], 11[C], 2[P],
HIS	298	CD2	25	4	16[O], 4[P], 2[N], 3[C],
HIS	298	ND1	21	4	4[P], 17[O],
HIS	298	CG	23	4	2[C], 1[N], 4[P], 16[O],
HIS	298	CE1	23	4	1[C], 6[P], 16[O],
HIS	298	NE2	22	4	15[O], 4[P], 3[C],
ARG	299	CD	38	4	12[O], 9[N], 14[C], 3[P],
ARG	299	NE	35	4	13[O], 11[C], 8[N], 3[P],
ARG	299	CG	28	4	2[P], 11[C], 7[N], 8[O],
ARG	299	CZ	38	4	7[N], 12[C], 4[P], 15[O],
LEU	300	CD2	9	4	5[C], 4[N],
LEU	300	CD1	1	4	1[N],
LEU	300	CG	5	4	2[C], 3[N],
VAL	301	CG2	10	4	5[N], 5[C],
VAL	301	CG1	2	4	1[C], 1[N],
VAL	309	CG1	2	4	2[N],
ILE	312	CG2	18	4	5[N], 1[P], 8[C], 4[O],
ILE	312	CG1	15	4	2[O], 7[C], 6[N],
ILE	312	CD1	14	4	5[N], 7[C], 2[O],
VAL	313	CG1	1	4	1[O],
VAL	313	CG2	1	4	1[O],
SER	314	OG	19	4	8[C], 2[N], 1[P], 8[O],
LEU	315	CG	2	4	2[O],
LEU	315	CD1	5	4	1[P], 4[O],
LEU	315	CD2	2	4	2[O],
SER	316	OG	18	4	6[C], 2[N], 1[P], 9[O],
ASP	317	OD2	19	4	3[N], 8[C], 1[P], 7[O],
ASP	317	CG	18	4	7[C], 3[N], 1[P], 7[O],
ASP	317	OD1	19	4	8[C], 3[N], 1[P], 7[O],
GLN	320	CG	4	4	1[O], 3[C],
GLN	320	OE1	7	4	3[O], 4[C],
GLN	320	NE2	10	4	5[C], 5[O],
GLN	320	CD	7	4	4[C], 3[O],
Total = 210


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