Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_B_6(3V4S) / Model_26(3V4S/B) = [7.4]	Download	1054.22	9.37	MDKTIGIFGGGQLGRMMAQAALPLNIQCTFFEANTDCPAGVLGQVFSSQDEQGLKQFIESADVFSLEFENTPVADVDVLTQTKTLHPPRIALATAQNRLSEKALFDELAIPVAPYRAVDSLESLKKAVAELGLPIVLKTATGGYDGKGQFVLRSEDQIDTAWAELGPAKSLVAESFVKFSCEVSIIAVRGQNGEVKTWPLAENHHHNGILSHSIVPAPNSEALQPVAQDYITRLLNHLNYVGVLTLELFVTEQGLCANEMAPRVHNSGHWSIEGAVCSQFENHIRAVAGLPLGSTDVVRPTVMINIIGQHPKTKDVLALNGAHLHLYNKSERAGRKLGHITLMPVDSNELTNLCRQLAKILPEPLALTDDMTI
Complex: A12_A_3(4MAM) / Model_5(4MAM/A) = [7.2]	Download	813.42	9.03	MDKTIGIFGGGQLGRMMAQAALPLNIQCTFFEANTDCPAGVLGQVFSSQDEQGLKQFIESADVFSLEFENTPVADVDVLTQTKTLHPPRIALATAQNRLSEKALFDELAIPVAPYRAVDSLESLKKAVAELGLPIVLKTATGGYDGKGQFVLRSEDQIDTAWAELGPAKSLVAESFVKFSCEVSIIAVRGQNGEVKTWPLAENHHHNGILSHSIVPAPNSEALQPVAQDYITRLLNHLNYVGVLTLELFVTEQGLCANEMAPRVHNSGHWSIEGAVCSQFENHIRAVAGLPLGSTDVVRPTVMINIIGQHPKTKDVLALNGAHLHLYNKSERAGRKLGHITLMPVDSNELTNLCRQLAKILPEPLALTDDMTI
Complex: ADP_A_3(3V4S) / Model_11(3V4S/A) = [7.0]	Download	1251.40	9.81	MDKTIGIFGGGQLGRMMAQAALPLNIQCTFFEANTDCPAGVLGQVFSSQDEQGLKQFIESADVFSLEFENTPVADVDVLTQTKTLHPPRIALATAQNRLSEKALFDELAIPVAPYRAVDSLESLKKAVAELGLPIVLKTATGGYDGKGQFVLRSEDQIDTAWAELGPAKSLVAESFVKFSCEVSIIAVRGQNGEVKTWPLAENHHHNGILSHSIVPAPNSEALQPVAQDYITRLLNHLNYVGVLTLELFVTEQGLCANEMAPRVHNSGHWSIEGAVCSQFENHIRAVAGLPLGSTDVVRPTVMINIIGQHPKTKDVLALNGAHLHLYNKSERAGRKLGHITLMPVDSNELTNLCRQLAKILPEPLALTDDMTI
Complex: AMP_A_2(4MA0) / Model_4(4MA0/A) = [5.4]	Download	913.31	8.68	MDKTIGIFGGGQLGRMMAQAALPLNIQCTFFEANTDCPAGVLGQVFSSQDEQGLKQFIESADVFSLEFENTPVADVDVLTQTKTLHPPRIALATAQNRLSEKALFDELAIPVAPYRAVDSLESLKKAVAELGLPIVLKTATGGYDGKGQFVLRSEDQIDTAWAELGPAKSLVAESFVKFSCEVSIIAVRGQNGEVKTWPLAENHHHNGILSHSIVPAPNSEALQPVAQDYITRLLNHLNYVGVLTLELFVTEQGLCANEMAPRVHNSGHWSIEGAVCSQFENHIRAVAGLPLGSTDVVRPTVMINIIGQHPKTKDVLALNGAHLHLYNKSERAGRKLGHITLMPVDSNELTNLCRQLAKILPEPLALTDDMTI
Complex: ANP_A_2(4MA5) / Model_3(4MA5/A) = [5.2]	Download	1166.99	3.42	MDKTIGIFGGGQLGRMMAQAALPLNIQCTFFEANTDCPAGVLGQVFSSQDEQGLKQFIESADVFSLEFENTPVADVDVLTQTKTLHPPRIALATAQNRLSEKALFDELAIPVAPYRAVDSLESLKKAVAELGLPIVLKTATGGYDGKGQFVLRSEDQIDTAWAELGPAKSLVAESFVKFSCEVSIIAVRGQNGEVKTWPLAENHHHNGILSHSIVPAPNSEALQPVAQDYITRLLNHLNYVGVLTLELFVTEQGLCANEMAPRVHNSGHWSIEGAVCSQFENHIRAVAGLPLGSTDVVRPTVMINIIGQHPKTKDVLALNGAHLHLYNKSERAGRKLGHITLMPVDSNELTNLCRQLAKILPEPLALTDDMTI
Consensus [pKd Mean = 6.44]	-	1039 (s=160)	8 (s=2)	MDKTIGIFGGGQLGRMMAQAALPLNIQCTFFEANTDCPAGVLGQVFSSQDEQGLKQFIESADVFSLEFENTPVADVDVLTQTKTLHPPRIALATAQNRLSEKALFDELAIPVAPYRAVDSLESLKKAVAELGLPIVLKTATGGYDGKGQFVLRSEDQIDTAWAELGPAKSLVAESFVKFSCEVSIIAVRGQNGEVKTWPLAENHHHNGILSHSIVPAPNSEALQPVAQDYITRLLNHLNYVGVLTLELFVTEQGLCANEMAPRVHNSGHWSIEGAVCSQFENHIRAVAGLPLGSTDVVRPTVMINIIGQHPKTKDVLALNGAHLHLYNKSERAGRKLGHITLMPVDSNELTNLCRQLAKILPEPLALTDDMTI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	69	OE1	4	5	1[P], 3[O],
GLU	69	CD	3	5	3[O],
GLU	69	OE2	7	5	5[O], 1[N], 1[P],
ASN	70	ND2	1	5	1[O],
ARG	98	CG	21	5	8[P], 13[O],
ARG	98	NE	49	5	7[C], 9[P], 2[N], 31[O],
ARG	98	CB	8	5	8[O],
ARG	98	CD	36	5	2[C], 8[P], 2[N], 24[O],
ARG	98	CZ	60	5	33[O], 6[N], 10[P], 11[C],
GLU	101	OE1	7	5	7[O],
GLU	101	OE2	5	5	5[O],
LYS	102	CE	21	5	10[C], 9[N], 2[O],
LYS	102	NZ	31	5	5[O], 10[N], 3[P], 13[C],
LYS	102	CD	4	5	4[N],
VAL	112	C	5	5	5[N],
VAL	112	O	2	5	2[N],
ALA	113	C	11	5	7[N], 4[C],
ALA	113	N	18	5	7[C], 11[N],
ALA	113	CB	43	5	20[N], 23[C],
ALA	113	CA	23	5	12[N], 11[C],
ALA	113	O	5	5	5[N],
PRO	114	O	8	5	3[C], 5[N],
PRO	114	CB	1	5	1[N],
PRO	114	C	4	5	4[N],
PRO	114	CG	2	5	2[N],
PRO	114	CA	3	5	3[N],
PRO	114	N	7	5	2[C], 5[N],
PRO	114	CD	9	5	7[N], 2[C],
TYR	115	CB	1	5	1[N],
PRO	134	C	15	5	6[C], 9[N],
PRO	134	O	18	5	10[N], 8[C],
PRO	134	CB	5	5	3[N], 2[C],
PRO	134	CG	7	5	4[N], 3[C],
ILE	135	C	31	5	16[C], 15[N],
ILE	135	N	16	5	6[C], 10[N],
ILE	135	CG2	1	5	1[N],
ILE	135	O	25	5	13[N], 12[C],
ILE	135	CA	22	5	12[C], 10[N],
ILE	135	CB	6	5	5[N], 1[C],
VAL	136	C	24	5	12[C], 12[N],
VAL	136	CG1	81	5	25[N], 15[O], 37[C], 4[P],
VAL	136	CG2	73	5	25[N], 11[O], 37[C],
VAL	136	O	24	5	12[C], 12[N],
VAL	136	CB	68	5	32[C], 11[O], 25[N],
VAL	136	CA	44	5	1[O], 21[N], 22[C],
VAL	136	N	42	5	23[C], 19[N],
LEU	137	O	1	5	1[N],
LEU	137	N	6	5	4[N], 2[C],
LYS	138	CB	36	5	6[P], 7[C], 18[O], 5[N],
LYS	138	NZ	127	5	8[P], 51[C], 43[O], 25[N],
LYS	138	CE	118	5	51[C], 8[P], 25[N], 34[O],
LYS	138	C	2	5	2[O],
LYS	138	N	4	5	1[N], 3[O],
LYS	138	CG	75	5	27[O], 15[N], 8[P], 25[C],
LYS	138	CD	92	5	37[C], 8[P], 16[N], 31[O],
LYS	138	CA	6	5	6[O],
THR	139	OG1	3	5	3[O],
THR	139	O	9	5	9[O],
GLY	142	C	12	5	2[P], 10[O],
GLY	142	O	13	5	11[O], 2[P],
GLY	143	O	43	5	30[O], 1[N], 10[P], 2[C],
GLY	143	C	40	5	1[N], 28[O], 1[C], 10[P],
GLY	143	CA	33	5	9[P], 1[C], 23[O],
GLY	143	N	21	5	1[C], 4[P], 16[O],
TYR	144	CD1	24	5	17[O], 1[N], 6[P],
TYR	144	CD2	16	5	11[O], 5[P],
TYR	144	N	40	5	10[P], 2[C], 27[O], 1[N],
TYR	144	O	37	5	23[O], 1[N], 9[P], 4[C],
TYR	144	CE1	10	5	1[P], 1[N], 8[O],
TYR	144	CZ	4	5	4[O],
TYR	144	CG	25	5	1[N], 18[O], 6[P],
TYR	144	CB	30	5	1[N], 20[O], 1[C], 8[P],
TYR	144	CA	48	5	1[N], 32[O], 4[C], 11[P],
TYR	144	C	53	5	34[O], 1[N], 11[P], 7[C],
TYR	144	CE2	6	5	6[O],
ASP	145	OD1	39	5	1[N], 26[O], 5[C], 7[P],
ASP	145	CG	33	5	7[P], 3[C], 22[O], 1[N],
ASP	145	N	59	5	1[N], 37[O], 10[C], 11[P],
ASP	145	CB	39	5	4[C], 8[P], 1[N], 26[O],
ASP	145	C	64	5	1[N], 39[O], 13[C], 11[P],
ASP	145	CA	58	5	35[O], 1[N], 11[P], 11[C],
ASP	145	O	54	5	12[C], 11[P], 1[N], 30[O],
ASP	145	OD2	23	5	16[O], 1[N], 5[P], 1[C],
GLY	146	N	76	5	11[P], 20[C], 43[O], 2[N],
GLY	146	CA	80	5	4[N], 41[O], 25[C], 10[P],
GLY	146	O	49	5	30[O], 8[P], 11[C],
GLY	146	C	57	5	36[O], 11[C], 10[P],
LYS	147	C	17	5	1[C], 5[P], 11[O],
LYS	147	CG	3	5	3[O],
LYS	147	N	45	5	1[N], 27[O], 7[C], 10[P],
LYS	147	CB	9	5	2[P], 1[C], 6[O],
LYS	147	CD	2	5	2[O],
LYS	147	O	32	5	22[O], 2[C], 8[P],
LYS	147	CA	19	5	5[P], 1[C], 13[O],
GLY	148	C	8	5	1[P], 7[O],
GLY	148	O	11	5	9[O], 2[P],
GLY	148	CA	4	5	4[O],
GLY	148	N	4	5	4[O],
GLN	149	OE1	114	5	46[C], 8[P], 20[N], 40[O],
GLN	149	N	8	5	1[C], 7[O],
GLN	149	CB	43	5	5[N], 19[O], 11[C], 8[P],
GLN	149	NE2	108	5	40[O], 16[N], 9[P], 43[C],
GLN	149	CG	67	5	8[P], 21[C], 30[O], 8[N],
GLN	149	CA	12	5	2[C], 10[O],
GLN	149	CD	99	5	9[P], 40[C], 36[O], 14[N],
VAL	151	CG1	15	5	8[C], 6[N], 1[O],
VAL	151	CB	13	5	4[N], 2[O], 7[C],
VAL	151	CG2	35	5	11[N], 4[O], 20[C],
ALA	173	O	4	5	4[N],
ALA	173	C	5	5	5[N],
GLU	174	CB	46	5	22[N], 2[O], 22[C],
GLU	174	OE1	75	5	3[P], 33[C], 16[O], 23[N],
GLU	174	N	18	5	10[N], 8[C],
GLU	174	OE2	71	5	4[P], 28[C], 17[O], 22[N],
GLU	174	C	32	5	17[C], 15[N],
GLU	174	O	37	5	21[C], 16[N],
GLU	174	CD	65	5	11[O], 25[N], 4[P], 25[C],
GLU	174	CG	45	5	21[C], 20[N], 4[O],
GLU	174	CA	26	5	15[N], 11[C],
SER	175	CB	15	5	10[N], 5[C],
SER	175	C	41	5	21[C], 20[N],
SER	175	N	26	5	13[N], 13[C],
SER	175	CA	26	5	11[N], 15[C],
SER	175	O	50	5	25[C], 25[N],
SER	175	OG	13	5	4[C], 9[N],
PHE	176	CZ	65	5	25[N], 7[O], 33[C],
PHE	176	CE1	64	5	25[N], 6[O], 33[C],
PHE	176	C	47	5	22[C], 25[N],
PHE	176	CD1	59	5	32[C], 2[O], 25[N],
PHE	176	CG	54	5	25[N], 29[C],
PHE	176	O	35	5	20[C], 15[N],
PHE	176	CD2	48	5	26[C], 22[N],
PHE	176	CE2	54	5	28[C], 22[N], 4[O],
PHE	176	CB	44	5	24[N], 20[C],
PHE	176	N	40	5	20[N], 20[C],
PHE	176	CA	50	5	25[C], 25[N],
VAL	177	O	56	5	2[O], 25[N], 29[C],
VAL	177	CA	45	5	25[N], 20[C],
VAL	177	C	40	5	20[C], 20[N],
VAL	177	N	53	5	25[N], 28[C],
VAL	177	CG1	38	5	20[C], 18[N],
VAL	177	CG2	50	5	25[N], 25[C],
VAL	177	CB	51	5	26[C], 25[N],
LYS	178	N	30	5	15[C], 15[N],
LYS	178	C	14	5	9[N], 5[C],
LYS	178	CG	4	5	2[C], 2[N],
LYS	178	CB	6	5	3[N], 3[C],
LYS	178	CA	17	5	8[C], 9[N],
LYS	178	O	5	5	2[N], 3[C],
PHE	179	CG	54	5	32[C], 7[O], 15[N],
PHE	179	N	19	5	9[C], 10[N],
PHE	179	O	5	5	4[C], 1[N],
PHE	179	C	2	5	2[C],
PHE	179	CB	25	5	12[C], 3[O], 10[N],
PHE	179	CA	13	5	5[C], 8[N],
PHE	179	CD2	59	5	31[C], 10[O], 18[N],
PHE	179	CD1	67	5	11[O], 20[N], 36[C],
PHE	179	CE1	75	5	41[C], 21[N], 13[O],
PHE	179	CZ	83	5	23[N], 15[O], 45[C],
PHE	179	CE2	74	5	19[N], 14[O], 41[C],
CYS	181	C	1	5	1[O],
GLU	182	OE1	84	5	25[O], 13[N], 3[P], 43[C],
GLU	182	CD	85	5	45[C], 3[P], 13[N], 24[O],
GLU	182	C	3	5	3[O],
GLU	182	CG	64	5	16[O], 10[N], 38[C],
GLU	182	CA	17	5	8[C], 9[O],
GLU	182	OE2	102	5	49[C], 4[P], 16[N], 33[O],
GLU	182	CB	28	5	18[C], 10[O],
GLU	182	N	10	5	9[O], 1[C],
ASN	203	ND2	5	5	5[O],
ASN	203	C	7	5	7[O],
ASN	203	O	8	5	8[O],
ASN	203	CG	2	5	2[O],
ASN	203	CA	1	5	1[O],
ASN	203	CB	7	5	7[O],
HIS	204	N	1	5	1[O],
HIS	204	CA	6	5	6[O],
HIS	204	C	10	5	10[O],
HIS	204	O	7	5	7[O],
HIS	205	NE2	80	5	3[N], 40[O], 26[C], 11[P],
HIS	205	N	25	5	11[O], 14[C],
HIS	205	ND1	69	5	27[C], 5[P], 6[N], 31[O],
HIS	205	CA	34	5	14[O], 20[C],
HIS	205	CB	57	5	1[P], 25[C], 26[O], 5[N],
HIS	205	CD2	78	5	11[P], 26[C], 38[O], 3[N],
HIS	205	O	15	5	6[C], 9[O],
HIS	205	CG	73	5	6[N], 33[O], 28[C], 6[P],
HIS	205	C	27	5	13[O], 14[C],
HIS	205	CE1	74	5	5[N], 35[O], 27[C], 7[P],
HIS	206	N	12	5	3[C], 9[O],
HIS	206	CA	2	5	2[O],
HIS	206	O	3	5	3[C],
HIS	206	C	4	5	3[O], 1[C],
ASN	207	CA	5	5	3[C], 2[O],
ASN	207	C	24	5	10[O], 14[C],
ASN	207	O	14	5	8[C], 6[O],
ASN	207	N	5	5	4[O], 1[C],
GLY	208	O	89	5	48[O], 4[N], 11[P], 26[C],
GLY	208	N	55	5	26[O], 3[N], 2[P], 24[C],
GLY	208	C	83	5	10[P], 24[C], 46[O], 3[N],
GLY	208	CA	88	5	29[C], 11[P], 5[N], 43[O],
ILE	209	CG1	12	5	3[P], 8[O], 1[N],
ILE	209	CB	13	5	3[C], 3[P], 1[N], 6[O],
ILE	209	CG2	3	5	2[O], 1[P],
ILE	209	CD1	4	5	1[P], 1[N], 2[O],
ILE	209	CA	43	5	1[N], 25[O], 12[C], 5[P],
ILE	209	O	22	5	1[P], 9[C], 11[O], 1[N],
ILE	209	N	62	5	21[C], 7[P], 1[N], 33[O],
ILE	209	C	32	5	16[O], 1[N], 3[P], 12[C],
LEU	210	N	29	5	4[P], 10[C], 14[O], 1[N],
LEU	210	CD2	6	5	4[O], 1[N], 1[P],
LEU	210	CG	8	5	6[O], 1[N], 1[P],
LEU	210	CD1	10	5	9[O], 1[P],
LEU	210	CA	17	5	2[P], 3[C], 11[O], 1[N],
LEU	210	C	2	5	1[P], 1[O],
LEU	210	O	1	5	1[O],
LEU	210	CB	13	5	2[P], 10[O], 1[N],
SER	211	N	1	5	1[O],
THR	245	CB	1	5	1[O],
THR	245	CG2	1	5	1[O],
GLU	247	CA	10	5	9[O], 1[P],
GLU	247	C	8	5	8[O],
GLU	247	OE1	75	5	42[O], 3[N], 11[P], 19[C],
GLU	247	O	5	5	5[O],
GLU	247	CG	35	5	22[O], 1[N], 6[P], 6[C],
GLU	247	CD	64	5	11[P], 16[C], 36[O], 1[N],
GLU	247	CB	31	5	5[P], 6[C], 20[O],
GLU	247	OE2	71	5	1[N], 40[O], 19[C], 11[P],
GLU	247	N	2	5	2[O],
LEU	248	C	6	5	2[C], 4[O],
LEU	248	N	4	5	4[O],
LEU	248	O	16	5	8[C], 8[O],
PHE	249	CE2	103	5	3[P], 49[C], 26[O], 25[N],
PHE	249	CZ	109	5	30[O], 25[N], 4[P], 50[C],
PHE	249	CD1	92	5	25[N], 21[O], 45[C], 1[P],
PHE	249	CD2	87	5	17[O], 25[N], 1[P], 44[C],
PHE	249	CE1	106	5	4[P], 50[C], 27[O], 25[N],
PHE	249	CB	54	5	6[O], 21[N], 27[C],
PHE	249	N	4	5	2[O], 2[C],
PHE	249	CA	12	5	5[C], 3[O], 4[N],
PHE	249	CG	77	5	11[O], 25[N], 41[C],
CYS	256	CB	4	5	3[N], 1[C],
CYS	256	SG	2	5	2[N],
ALA	257	O	5	5	5[N],
ASN	258	OD1	129	5	43[O], 25[N], 10[P], 51[C],
ASN	258	O	51	5	20[O], 11[N], 4[P], 16[C],
ASN	258	CA	66	5	16[O], 16[N], 4[P], 30[C],
ASN	258	C	52	5	17[C], 4[P], 8[N], 23[O],
ASN	258	CG	129	5	25[N], 43[O], 51[C], 10[P],
ASN	258	N	9	5	3[N], 6[O],
ASN	258	CB	110	5	24[N], 35[O], 47[C], 4[P],
ASN	258	ND2	133	5	24[N], 49[O], 49[C], 11[P],
GLU	259	OE1	72	5	41[O], 1[N], 11[P], 19[C],
GLU	259	CB	51	5	6[C], 11[P], 2[N], 32[O],
GLU	259	C	14	5	14[O],
GLU	259	N	30	5	19[O], 2[N], 4[P], 5[C],
GLU	259	CA	23	5	18[O], 4[P], 1[C],
GLU	259	O	8	5	8[O],
GLU	259	CD	80	5	22[C], 11[P], 4[N], 43[O],
GLU	259	OE2	79	5	11[P], 20[C], 44[O], 4[N],
GLU	259	CG	72	5	17[C], 11[P], 3[N], 41[O],
MET	260	O	8	5	8[O],
MET	260	N	8	5	8[O],
MET	260	C	2	5	2[O],
ALA	261	CB	7	5	5[O], 2[P],
ALA	261	N	2	5	2[O],
ALA	261	CA	2	5	2[O],
ARG	263	NE	3	5	3[O],
ARG	263	CZ	10	5	1[N], 6[O], 3[P],
HIS	265	NE2	22	5	4[P], 17[O], 1[N],
HIS	265	CA	1	5	1[O],
HIS	265	ND1	8	5	5[O], 1[N], 2[P],
HIS	265	C	1	5	1[O],
HIS	265	CE1	17	5	13[O], 1[N], 3[P],
HIS	265	CD2	14	5	1[N], 10[O], 3[P],
HIS	265	CB	3	5	2[O], 1[P],
HIS	265	CG	9	5	1[N], 6[O], 2[P],
ASN	266	N	4	5	1[P], 3[O],
ASN	266	CA	3	5	1[P], 2[O],
ASN	266	ND2	1	5	1[O],
ASN	266	C	2	5	2[O],
ASN	266	CB	7	5	5[O], 1[N], 1[P],
ASN	266	CG	3	5	1[P], 2[O],
ASN	266	OD1	6	5	1[P], 1[N], 4[O],
SER	267	CB	3	5	2[O], 1[P],
SER	267	N	3	5	1[P], 2[O],
SER	267	OG	3	5	2[O], 1[P],
SER	267	CA	2	5	2[O],
ASN	305	ND2	1	5	1[O],
LYS	336	NZ	15	5	11[O], 1[N], 3[P],
LYS	336	CE	9	5	3[P], 1[N], 5[O],
LYS	336	CD	4	5	3[O], 1[N],
Total = 292


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