Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 6Z5_A_3(5KZ8) / Model_20(5KZ8/A) = [7.4]	Download	779.90	22.90	MGAPKRLGKYELGRTLGTGNFSKVKIARDTETGKEWAIKVIDKEQLVRERMEEQLKREIAVMKMLRQPNIIELHEVMQTSHHIYLVLELVTGGELFEKIASAKRFDEPTARHYFHQLICGINYCHRQGIAHRDLKPENLLLDANDTLKISDFGLSNLQRTSVSGGTMLQTVCGTPNYVAPEVLKEQGYDGLKADIWSCGVVLFVMMAGYLPFDDENVNALFTKIERGEFRMARHFSADARDLISRMLTVDPQERISLDDVIAHPWFCVDWNPAMLTRGESHSSPNTAQISNAIRNM
Complex: 6Z2_A_3(5KZ7) / Model_19(5KZ7/A) = [7.4]	Download	1185.43	25.24	MGAPKRLGKYELGRTLGTGNFSKVKIARDTETGKEWAIKVIDKEQLVRERMEEQLKREIAVMKMLRQPNIIELHEVMQTSHHIYLVLELVTGGELFEKIASAKRFDEPTARHYFHQLICGINYCHRQGIAHRDLKPENLLLDANDTLKISDFGLSNLQRTSVSGGTMLQTVCGTPNYVAPEVLKEQGYDGLKADIWSCGVVLFVMMAGYLPFDDENVNALFTKIERGEFRMARHFSADARDLISRMLTVDPQERISLDDVIAHPWFCVDWNPAMLTRGESHSSPNTAQISNAIRNM
Complex: 24R_A_3(5EAK) / Model_16(5EAK/A) = [6.9]	Download	1092.17	14.97	MGAPKRLGKYELGRTLGTGNFSKVKIARDTETGKEWAIKVIDKEQLVRERMEEQLKREIAVMKMLRQPNIIELHEVMQTSHHIYLVLELVTGGELFEKIASAKRFDEPTARHYFHQLICGINYCHRQGIAHRDLKPENLLLDANDTLKISDFGLSNLQRTSVSGGTMLQTVCGTPNYVAPEVLKEQGYDGLKADIWSCGVVLFVMMAGYLPFDDENVNALFTKIERGEFRMARHFSADARDLISRMLTVDPQERISLDDVIAHPWFCVDWNPAMLTRGESHSSPNTAQISNAIRNM
Consensus [pKd Mean = 7.23]	-	1019 (s=173)	21 (s=4)	MGAPKRLGKYELGRTLGTGNFSKVKIARDTETGKEWAIKVIDKEQLVRERMEEQLKREIAVMKMLRQPNIIELHEVMQTSHHIYLVLELVTGGELFEKIASAKRFDEPTARHYFHQLICGINYCHRQGIAHRDLKPENLLLDANDTLKISDFGLSNLQRTSVSGGTMLQTVCGTPNYVAPEVLKEQGYDGLKADIWSCGVVLFVMMAGYLPFDDENVNALFTKIERGEFRMARHFSADARDLISRMLTVDPQERISLDDVIAHPWFCVDWNPAMLTRGESHSSPNTAQISNAIRNM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	14	NE	5	3	2[N], 3[C],
ARG	14	CZ	6	3	2[N], 4[C],
THR	15	O	7	3	6[C], 1[N],
THR	15	CG2	1	3	1[C],
THR	15	C	5	3	5[C],
LEU	16	CD2	44	3	1[O], 12[N], 31[C],
LEU	16	CA	53	3	1[O], 13[N], 39[C],
LEU	16	N	39	3	10[N], 29[C],
LEU	16	CB	67	3	2[O], 14[N], 51[C],
LEU	16	C	64	3	1[O], 14[N], 49[C],
LEU	16	CG	57	3	1[O], 14[N], 42[C],
LEU	16	O	71	3	1[O], 15[N], 55[C],
LEU	16	CD1	64	3	2[O], 14[N], 48[C],
GLY	17	CA	51	3	3[O], 9[N], 39[C],
GLY	17	N	57	3	1[O], 10[N], 46[C],
GLY	17	C	26	3	1[O], 5[N], 20[C],
GLY	17	O	24	3	2[O], 4[N], 18[C],
THR	18	N	16	3	2[N], 14[C],
THR	18	CB	5	3	5[C],
THR	18	CA	10	3	9[C], 1[N],
THR	18	O	16	3	1[O], 13[C], 2[N],
THR	18	CG2	4	3	4[C],
THR	18	OG1	3	3	3[C],
THR	18	C	12	3	2[N], 10[C],
GLY	19	C	6	3	6[C],
GLY	19	O	6	3	6[C],
GLY	19	N	10	3	1[O], 2[N], 7[C],
GLY	19	CA	9	3	2[N], 7[C],
ASN	20	CA	1	3	1[C],
ASN	20	N	6	3	6[C],
PHE	21	C	1	3	1[C],
PHE	21	O	1	3	1[C],
PHE	21	N	1	3	1[C],
SER	22	N	5	3	5[C],
SER	22	C	9	3	1[O], 1[N], 7[C],
SER	22	O	10	3	1[O], 2[N], 7[C],
SER	22	CB	12	3	2[O], 2[N], 8[C],
SER	22	CA	8	3	1[O], 1[N], 6[C],
SER	22	OG	16	3	1[S], 3[O], 2[N], 10[C],
LYS	23	CB	2	3	2[C],
LYS	23	C	22	3	1[S], 3[O], 2[N], 16[C],
LYS	23	N	8	3	1[O], 1[N], 6[C],
LYS	23	CG	2	3	2[C],
LYS	23	CA	10	3	1[N], 9[C],
LYS	23	O	16	3	1[S], 3[O], 1[N], 11[C],
VAL	24	CA	46	3	1[S], 3[O], 6[N], 36[C],
VAL	24	C	40	3	1[S], 2[O], 7[N], 30[C],
VAL	24	CG1	68	3	1[S], 3[O], 12[N], 52[C],
VAL	24	O	40	3	2[O], 7[N], 31[C],
VAL	24	CG2	65	3	1[S], 4[O], 11[N], 49[C],
VAL	24	N	36	3	1[S], 3[O], 28[C], 4[N],
VAL	24	CB	67	3	1[S], 4[O], 13[N], 49[C],
LYS	25	CA	4	3	4[C],
LYS	25	O	16	3	3[N], 13[C],
LYS	25	N	29	3	2[O], 3[N], 24[C],
LYS	25	C	11	3	3[N], 8[C],
ILE	26	CA	7	3	4[N], 3[C],
ILE	26	CD1	28	3	9[N], 19[C],
ILE	26	CB	15	3	6[N], 9[C],
ILE	26	CG1	32	3	9[N], 23[C],
ILE	26	N	7	3	2[N], 5[C],
TRP	36	CA	7	3	5[C], 2[N],
TRP	36	O	15	3	4[N], 11[C],
TRP	36	C	19	3	4[N], 15[C],
ALA	37	O	34	3	1[S], 2[O], 8[N], 23[C],
ALA	37	CA	44	3	1[S], 2[O], 11[N], 30[C],
ALA	37	CB	54	3	1[S], 2[O], 11[N], 40[C],
ALA	37	N	33	3	1[S], 9[N], 23[C],
ALA	37	C	37	3	1[S], 2[O], 25[C], 9[N],
ILE	38	O	23	3	1[S], 2[O], 3[N], 17[C],
ILE	38	CA	18	3	1[S], 2[O], 15[C],
ILE	38	C	26	3	1[S], 2[O], 2[N], 21[C],
ILE	38	CG1	2	3	2[C],
ILE	38	N	30	3	1[S], 2[O], 6[N], 21[C],
ILE	38	CB	2	3	2[C],
LYS	39	CE	44	3	1[S], 3[O], 4[N], 36[C],
LYS	39	N	25	3	1[S], 3[O], 3[N], 18[C],
LYS	39	NZ	48	3	1[S], 3[O], 6[N], 38[C],
LYS	39	C	11	3	1[S], 3[O], 7[C],
LYS	39	CB	32	3	1[S], 3[O], 3[N], 25[C],
LYS	39	CG	37	3	1[S], 3[O], 4[N], 29[C],
LYS	39	CA	30	3	1[S], 3[O], 3[N], 23[C],
LYS	39	CD	43	3	1[S], 3[O], 5[N], 34[C],
LYS	39	O	4	3	1[S], 1[O], 2[C],
VAL	40	O	1	3	1[C],
VAL	40	N	5	3	2[O], 3[C],
ILE	41	CG1	1	3	1[O],
ILE	41	CD1	1	3	1[O],
GLU	58	OE2	18	3	1[S], 3[O], 2[N], 12[C],
GLU	58	CD	7	3	1[S], 3[O], 3[C],
GLU	58	CG	2	3	1[S], 1[O],
GLU	58	OE1	7	3	1[S], 3[O], 3[C],
MET	62	CG	1	3	1[S],
MET	62	CE	12	3	1[S], 2[O], 9[C],
MET	62	SD	4	3	1[S], 3[C],
ILE	70	C	1	3	1[C],
ILE	71	N	6	3	6[C],
ILE	71	O	4	3	1[S], 3[C],
ILE	71	CA	18	3	1[S], 14[C], 3[N],
ILE	71	CG2	35	3	1[S], 2[O], 8[N], 24[C],
ILE	71	CD1	60	3	1[S], 3[O], 12[N], 44[C],
ILE	71	CG1	42	3	1[S], 2[O], 11[N], 28[C],
ILE	71	CB	34	3	1[S], 2[O], 8[N], 23[C],
ILE	71	C	9	3	1[S], 8[C],
GLU	72	O	10	3	10[C],
GLU	72	C	2	3	2[C],
GLU	72	N	4	3	4[C],
LEU	85	CB	4	3	1[S], 3[C],
LEU	85	O	14	3	1[S], 2[O], 11[C],
LEU	85	C	4	3	1[S], 3[C],
LEU	85	CA	3	3	1[S], 2[C],
LEU	85	CD1	2	3	1[S], 1[O],
LEU	85	CG	1	3	1[S],
VAL	86	O	2	3	2[C],
VAL	86	C	7	3	1[S], 6[C],
VAL	86	N	2	3	2[C],
VAL	86	CA	2	3	2[C],
LEU	87	CD1	38	3	1[S], 3[O], 8[N], 26[C],
LEU	87	CG	32	3	1[S], 3[O], 22[C], 6[N],
LEU	87	CB	31	3	1[S], 2[O], 6[N], 22[C],
LEU	87	C	25	3	1[S], 4[N], 20[C],
LEU	87	N	18	3	1[S], 1[O], 16[C],
LEU	87	O	25	3	1[S], 4[N], 20[C],
LEU	87	CD2	28	3	1[S], 3[O], 20[C], 4[N],
LEU	87	CA	22	3	1[S], 2[O], 16[C], 3[N],
GLU	88	CA	22	3	4[N], 18[C],
GLU	88	N	23	3	1[S], 18[C], 4[N],
GLU	88	CD	4	3	3[C], 1[N],
GLU	88	CG	12	3	8[C], 4[N],
GLU	88	OE1	3	3	2[C], 1[N],
GLU	88	C	35	3	1[S], 11[N], 23[C],
GLU	88	O	43	3	1[S], 2[O], 11[N], 29[C],
GLU	88	CB	15	3	11[C], 4[N],
LEU	89	CD1	59	3	14[N], 45[C],
LEU	89	CG	45	3	13[N], 32[C],
LEU	89	N	33	3	9[N], 24[C],
LEU	89	O	27	3	8[N], 19[C],
LEU	89	CD2	33	3	11[N], 22[C],
LEU	89	CA	44	3	11[N], 33[C],
LEU	89	CB	40	3	11[N], 29[C],
LEU	89	C	43	3	13[N], 30[C],
VAL	90	C	44	3	13[N], 31[C],
VAL	90	CA	50	3	14[N], 36[C],
VAL	90	N	54	3	14[N], 40[C],
VAL	90	O	57	3	14[N], 43[C],
VAL	90	CG2	47	3	11[N], 36[C],
VAL	90	CG1	42	3	12[N], 30[C],
VAL	90	CB	59	3	14[N], 45[C],
THR	91	OG1	16	3	6[N], 10[C],
THR	91	C	30	3	10[N], 20[C],
THR	91	CG2	16	3	6[N], 10[C],
THR	91	CB	22	3	9[N], 13[C],
THR	91	CA	35	3	11[N], 24[C],
THR	91	N	41	3	12[N], 29[C],
THR	91	O	30	3	10[N], 20[C],
GLY	92	C	27	3	7[N], 20[C],
GLY	92	N	29	3	9[N], 20[C],
GLY	92	O	23	3	5[N], 18[C],
GLY	92	CA	23	3	5[N], 18[C],
GLY	93	N	39	3	1[O], 12[N], 26[C],
GLY	93	CA	52	3	1[F], 1[O], 12[N], 38[C],
GLY	93	C	50	3	1[F], 1[O], 12[N], 36[C],
GLY	93	O	49	3	1[F], 1[O], 12[N], 35[C],
GLU	94	N	47	3	1[F], 1[O], 10[N], 35[C],
GLU	94	OE1	47	3	1[F], 1[O], 8[N], 37[C],
GLU	94	CB	39	3	1[F], 1[O], 6[N], 31[C],
GLU	94	CG	42	3	1[F], 1[O], 7[N], 33[C],
GLU	94	C	25	3	1[F], 1[O], 3[N], 20[C],
GLU	94	CA	43	3	1[F], 1[O], 9[N], 32[C],
GLU	94	CD	38	3	1[F], 1[O], 5[N], 31[C],
GLU	94	O	19	3	1[F], 1[O], 3[N], 14[C],
GLU	94	OE2	22	3	1[F], 1[O], 19[C], 1[N],
LEU	95	N	9	3	1[F], 8[C],
LEU	95	CB	1	3	1[F],
LEU	95	C	1	3	1[F],
LEU	95	CA	1	3	1[F],
PHE	96	N	2	3	1[F], 1[C],
PHE	96	CD2	2	3	1[F], 1[C],
PHE	96	CB	3	3	1[F], 2[C],
PHE	96	CG	1	3	1[F],
PHE	96	CA	1	3	1[F],
GLU	97	N	1	3	1[F],
GLU	97	CD	23	3	1[F], 1[O], 3[N], 18[C],
GLU	97	OE2	25	3	1[F], 1[O], 3[N], 20[C],
GLU	97	OE1	24	3	1[O], 3[N], 20[C],
GLU	97	CG	12	3	1[O], 9[C], 2[N],
GLU	97	CB	9	3	1[O], 6[C], 2[N],
LYS	135	NZ	3	3	1[N], 2[C],
LYS	135	CD	1	3	1[N],
LYS	135	CE	2	3	1[C], 1[N],
LYS	135	CG	1	3	1[N],
LYS	135	O	1	3	1[F],
LYS	135	C	1	3	1[F],
PRO	136	CA	1	3	1[F],
PRO	136	C	5	3	1[F], 4[C],
PRO	136	O	6	3	1[F], 5[C],
PRO	136	N	1	3	1[F],
GLU	137	C	22	3	1[F], 1[O], 2[N], 18[C],
GLU	137	CA	17	3	1[F], 1[O], 13[C], 2[N],
GLU	137	CG	17	3	1[F], 1[O], 2[N], 13[C],
GLU	137	CD	12	3	1[F], 1[O], 2[N], 8[C],
GLU	137	OE2	11	3	1[O], 2[N], 8[C],
GLU	137	O	36	3	1[F], 1[S], 2[O], 5[N], 27[C],
GLU	137	OE1	11	3	1[F], 1[O], 2[N], 7[C],
GLU	137	CB	20	3	1[F], 1[O], 2[N], 16[C],
GLU	137	N	8	3	1[F], 6[C], 1[N],
ASN	138	CA	15	3	1[F], 1[N], 13[C],
ASN	138	ND2	7	3	1[F], 1[N], 5[C],
ASN	138	N	15	3	1[F], 1[N], 13[C],
ASN	138	O	12	3	1[F], 10[C], 1[N],
ASN	138	OD1	13	3	1[F], 1[O], 2[N], 9[C],
ASN	138	CG	9	3	1[F], 1[N], 7[C],
ASN	138	C	13	3	1[F], 11[C], 1[N],
ASN	138	CB	8	3	1[F], 6[C], 1[N],
LEU	139	C	12	3	1[F], 11[C],
LEU	139	CB	3	3	1[F], 2[C],
LEU	139	N	9	3	1[F], 8[C],
LEU	139	O	16	3	1[F], 1[O], 14[C],
LEU	139	CG	1	3	1[F],
LEU	139	CA	8	3	1[F], 7[C],
LEU	140	N	27	3	1[F], 8[N], 18[C],
LEU	140	C	23	3	1[F], 7[N], 15[C],
LEU	140	CB	67	3	1[F], 1[O], 14[N], 51[C],
LEU	140	CD2	78	3	1[F], 3[O], 16[N], 58[C],
LEU	140	CG	79	3	1[F], 1[S], 3[O], 16[N], 58[C],
LEU	140	CD1	80	3	1[F], 1[S], 4[O], 16[N], 58[C],
LEU	140	CA	47	3	1[F], 9[N], 37[C],
LEU	141	O	35	3	11[N], 24[C],
LEU	141	CA	8	3	2[N], 6[C],
LEU	141	N	33	3	1[F], 10[N], 22[C],
LEU	141	C	18	3	7[N], 11[C],
ASP	142	CA	2	3	2[N],
ASP	142	N	2	3	2[N],
LYS	148	CD	2	3	1[C], 1[N],
LYS	148	O	27	3	1[F], 6[N], 20[C],
LYS	148	CG	7	3	3[C], 4[N],
LYS	148	C	4	3	3[C], 1[N],
LYS	148	CB	17	3	6[N], 11[C],
LYS	148	CA	1	3	1[N],
ILE	149	O	16	3	1[S], 15[C],
ILE	149	C	15	3	1[S], 14[C],
ILE	149	CA	2	3	2[C],
SER	150	CB	59	3	1[F], 1[S], 3[O], 10[N], 44[C],
SER	150	N	35	3	1[F], 1[S], 3[O], 3[N], 27[C],
SER	150	OG	69	3	1[F], 1[S], 3[O], 12[N], 52[C],
SER	150	C	43	3	1[F], 1[S], 3[O], 33[C], 5[N],
SER	150	O	30	3	1[S], 3[O], 3[N], 23[C],
SER	150	CA	52	3	1[F], 1[S], 3[O], 36[C], 11[N],
ASP	151	CB	38	3	1[S], 3[O], 4[N], 30[C],
ASP	151	OD1	37	3	1[S], 3[O], 5[N], 28[C],
ASP	151	C	15	3	1[S], 3[O], 2[N], 9[C],
ASP	151	OD2	49	3	1[S], 3[O], 7[N], 38[C],
ASP	151	CG	41	3	1[S], 3[O], 4[N], 33[C],
ASP	151	CA	28	3	1[S], 3[O], 3[N], 21[C],
ASP	151	O	10	3	1[S], 1[O], 2[N], 6[C],
ASP	151	N	41	3	1[F], 1[S], 3[O], 4[N], 32[C],
PHE	152	CD1	2	3	1[S], 1[O],
PHE	152	C	1	3	1[O],
PHE	152	N	9	3	1[S], 1[O], 2[N], 5[C],
PHE	152	CB	1	3	1[O],
PHE	152	CA	3	3	1[S], 1[O], 1[C],
PHE	152	O	1	3	1[O],
GLY	153	C	5	3	1[O], 1[N], 3[C],
GLY	153	O	4	3	1[O], 1[N], 2[C],
GLY	153	N	7	3	1[S], 1[O], 2[N], 3[C],
GLY	153	CA	4	3	1[O], 1[N], 2[C],
LEU	154	CA	4	3	1[O], 1[N], 2[C],
LEU	154	O	3	3	1[N], 2[C],
LEU	154	C	8	3	1[O], 2[N], 5[C],
LEU	154	N	5	3	1[O], 1[N], 3[C],
SER	155	O	10	3	1[O], 2[N], 7[C],
SER	155	CA	10	3	1[O], 2[N], 7[C],
SER	155	N	10	3	1[O], 2[N], 7[C],
SER	155	OG	12	3	1[S], 1[O], 2[N], 8[C],
SER	155	CB	11	3	1[O], 2[N], 8[C],
SER	155	C	11	3	1[O], 2[N], 8[C],
Total = 276


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