Atome 2 Filter

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PRO	66	O	2	1	1[O], 1[C],
PRO	66	C	1	1	1[O],
GLU	67	C	5	1	2[O], 3[C],
GLU	67	N	1	1	1[O],
GLU	67	CA	1	1	1[O],
GLU	67	O	5	1	2[O], 3[C],
ARG	68	O	9	1	2[O], 7[C],
ARG	68	CG	17	1	1[N], 12[C], 4[O],
ARG	68	CB	18	1	13[C], 4[O], 1[N],
ARG	68	CA	12	1	3[O], 9[C],
ARG	68	N	7	1	4[C], 3[O],
ARG	68	C	11	1	2[O], 8[C], 1[N],
ARG	68	NE	15	1	11[C], 4[O],
ARG	68	CD	18	1	2[N], 4[O], 12[C],
ARG	68	CZ	11	1	4[O], 7[C],
VAL	69	CB	10	1	1[O], 8[C], 1[N],
VAL	69	CG1	17	1	1[F], 2[N], 12[C], 2[O],
VAL	69	CA	11	1	8[C], 2[O], 1[N],
VAL	69	O	8	1	1[N], 1[O], 6[C],
VAL	69	CG2	8	1	1[O], 7[C],
VAL	69	C	11	1	1[O], 9[C], 1[N],
VAL	69	N	12	1	2[O], 9[C], 1[N],
VAL	70	CA	19	1	14[C], 1[O], 1[F], 3[N],
VAL	70	C	23	1	16[C], 4[O], 1[F], 2[N],
VAL	70	CG1	17	1	12[C], 4[N], 1[F],
VAL	70	CG2	29	1	1[F], 4[N], 22[C], 2[O],
VAL	70	CB	23	1	4[N], 1[F], 1[O], 17[C],
VAL	70	O	23	1	4[O], 16[C], 2[N], 1[F],
VAL	70	N	18	1	12[C], 2[O], 1[F], 3[N],
HIS	71	CD2	30	1	23[C], 2[O], 1[F], 4[N],
HIS	71	ND1	24	1	18[C], 2[O], 1[F], 3[N],
HIS	71	CE1	26	1	19[C], 2[O], 1[F], 4[N],
HIS	71	CG	26	1	19[C], 2[O], 1[F], 4[N],
HIS	71	CB	24	1	1[F], 3[N], 16[C], 4[O],
HIS	71	C	17	1	1[N], 3[O], 13[C],
HIS	71	CA	20	1	1[F], 2[N], 14[C], 3[O],
HIS	71	NE2	30	1	2[O], 23[C], 4[N], 1[F],
HIS	71	N	21	1	15[C], 3[O], 1[F], 2[N],
HIS	71	O	18	1	1[N], 4[O], 13[C],
ALA	72	C	2	1	1[O], 1[C],
ALA	72	CA	6	1	3[O], 3[C],
ALA	72	O	2	1	2[O],
ALA	72	N	12	1	9[C], 3[O],
ARG	73	O	2	1	1[O], 1[C],
ARG	73	C	1	1	1[O],
GLY	74	N	1	1	1[O],
GLY	74	CA	1	1	1[O],
GLY	74	C	1	1	1[O],
THR	75	N	1	1	1[O],
THR	75	C	1	1	1[O],
THR	75	O	1	1	1[O],
PHE	105	CD2	1	1	1[O],
PHE	105	CE2	3	1	1[C], 2[O],
PHE	105	CZ	1	1	1[O],
VAL	106	C	2	1	1[C], 1[O],
VAL	106	CA	1	1	1[O],
VAL	106	O	1	1	1[O],
ARG	107	CG	8	1	6[C], 2[O],
ARG	107	O	9	1	7[C], 2[O],
ARG	107	NE	6	1	4[C], 2[O],
ARG	107	N	6	1	4[C], 2[O],
ARG	107	CA	6	1	2[O], 4[C],
ARG	107	CD	8	1	5[C], 3[O],
ARG	107	CB	8	1	2[O], 6[C],
ARG	107	C	8	1	2[O], 6[C],
ARG	107	CZ	11	1	3[O], 8[C],
PHE	108	C	8	1	2[O], 6[C],
PHE	108	N	6	1	2[O], 4[C],
PHE	108	CB	1	1	1[O],
PHE	108	CD2	1	1	1[C],
PHE	108	CA	6	1	1[O], 5[C],
PHE	108	O	6	1	2[O], 4[C],
SER	109	CA	7	1	1[O], 6[C],
SER	109	N	7	1	1[O], 6[C],
SER	109	OG	12	1	9[C], 2[O], 1[N],
SER	109	C	5	1	1[O], 4[C],
SER	109	O	5	1	4[C], 1[O],
SER	109	CB	11	1	1[N], 2[O], 8[C],
THR	110	O	10	1	1[N], 1[O], 8[C],
THR	110	C	4	1	4[C],
THR	110	N	1	1	1[C],
VAL	111	CG2	10	1	7[C], 1[F], 2[N],
VAL	111	CB	5	1	4[C], 1[N],
VAL	111	CG1	11	1	7[C], 3[N], 1[F],
VAL	111	CA	6	1	1[N], 5[C],
VAL	111	O	1	1	1[C],
PRO	124	CB	2	1	2[C],
HIS	125	C	8	1	8[C],
HIS	125	N	1	1	1[C],
HIS	125	CA	2	1	2[C],
HIS	125	CB	1	1	1[C],
HIS	125	O	8	1	8[C],
GLY	126	CA	15	1	2[N], 1[O], 12[C],
GLY	126	O	8	1	7[C], 1[O],
GLY	126	C	14	1	1[O], 12[C], 1[N],
GLY	126	N	13	1	11[C], 1[O], 1[N],
PHE	127	CG	1	1	1[C],
PHE	127	N	14	1	1[N], 12[C], 1[O],
PHE	127	CD1	1	1	1[C],
PHE	127	CA	10	1	9[C], 1[O],
PHE	127	O	12	1	11[C], 1[O],
PHE	127	C	11	1	10[C], 1[O],
PHE	127	CB	5	1	5[C],
ALA	128	C	8	1	2[O], 6[C],
ALA	128	O	7	1	2[O], 5[C],
ALA	128	CB	12	1	2[O], 9[C], 1[N],
ALA	128	N	12	1	1[N], 2[O], 9[C],
ALA	128	CA	11	1	1[N], 2[O], 8[C],
VAL	129	N	5	1	4[C], 1[O],
LEU	140	CG	1	1	1[C],
LEU	140	CD1	1	1	1[C],
LEU	140	O	5	1	5[C],
LEU	140	C	4	1	4[C],
VAL	141	CB	23	1	4[N], 1[F], 2[O], 16[C],
VAL	141	O	19	1	1[F], 3[N], 15[C],
VAL	141	N	10	1	9[C], 1[N],
VAL	141	CA	18	1	1[F], 2[N], 14[C], 1[O],
VAL	141	C	18	1	15[C], 1[F], 2[N],
VAL	141	CG1	31	1	23[C], 3[O], 1[F], 4[N],
VAL	141	CG2	19	1	1[F], 3[N], 13[C], 2[O],
GLY	142	C	17	1	1[F], 2[N], 14[C],
GLY	142	O	19	1	15[C], 1[O], 1[F], 2[N],
GLY	142	N	17	1	14[C], 1[F], 2[N],
GLY	142	CA	13	1	2[N], 11[C],
ASN	143	CB	13	1	11[C], 2[N],
ASN	143	OD1	20	1	15[C], 4[N], 1[F],
ASN	143	O	4	1	4[C],
ASN	143	N	13	1	2[N], 11[C],
ASN	143	ND2	17	1	13[C], 3[N], 1[F],
ASN	143	CG	17	1	1[F], 2[N], 14[C],
ASN	143	CA	13	1	11[C], 2[N],
ASN	143	C	8	1	8[C],
ASN	144	CA	2	1	2[C],
ASN	144	C	1	1	1[C],
ASN	144	N	4	1	4[C],
LEU	145	C	2	1	2[C],
LEU	145	CB	2	1	2[C],
LEU	145	CA	2	1	2[C],
LEU	145	N	2	1	2[C],
LEU	145	O	5	1	5[C],
PRO	146	N	1	1	1[C],
PRO	146	CA	1	1	1[C],
PRO	146	C	3	1	3[C],
PRO	146	O	3	1	3[C],
VAL	147	O	6	1	6[C],
VAL	147	CA	3	1	3[C],
VAL	147	C	5	1	5[C],
VAL	147	N	3	1	3[C],
PHE	148	CE1	16	1	13[C], 2[N], 1[F],
PHE	148	CB	11	1	10[C], 1[N],
PHE	148	O	1	1	1[C],
PHE	148	CD2	15	1	11[C], 3[N], 1[F],
PHE	148	CG	14	1	11[C], 2[N], 1[F],
PHE	148	C	2	1	2[C],
PHE	148	CE2	16	1	12[C], 3[N], 1[F],
PHE	148	CZ	19	1	4[N], 1[F], 14[C],
PHE	148	CD1	16	1	13[C], 2[N], 1[F],
PHE	148	N	6	1	6[C],
PHE	148	CA	6	1	6[C],
PHE	149	N	2	1	2[C],
ILE	150	C	3	1	3[C],
ILE	150	CA	1	1	1[C],
ILE	150	N	1	1	1[C],
ILE	150	CG1	8	1	8[C],
ILE	150	CB	2	1	2[C],
ILE	150	CD1	10	1	1[N], 9[C],
ILE	150	O	4	1	4[C],
ARG	151	N	2	1	2[C],
ARG	151	C	2	1	2[C],
ARG	151	CA	2	1	2[C],
ARG	151	O	2	1	2[C],
ASP	152	CB	1	1	1[C],
ASP	152	OD2	1	1	1[C],
ASP	152	C	5	1	5[C],
ASP	152	N	2	1	2[C],
ASP	152	CA	2	1	2[C],
ASP	152	O	5	1	5[C],
ALA	153	N	6	1	6[C],
ALA	153	O	8	1	1[N], 7[C],
ALA	153	C	7	1	7[C],
ALA	153	CB	8	1	7[C], 1[N],
ALA	153	CA	8	1	7[C], 1[N],
ILE	154	CA	3	1	3[C],
ILE	154	C	3	1	3[C],
ILE	154	N	5	1	5[C],
LYS	155	N	4	1	4[C],
LYS	155	CB	1	1	1[C],
LYS	155	C	5	1	5[C],
LYS	155	O	1	1	1[C],
LYS	155	CA	2	1	2[C],
PHE	156	CE2	24	1	4[N], 1[F], 19[C],
PHE	156	CA	8	1	1[N], 7[C],
PHE	156	CD1	22	1	4[N], 1[F], 17[C],
PHE	156	CD2	22	1	4[N], 1[F], 17[C],
PHE	156	CB	15	1	3[N], 1[F], 11[C],
PHE	156	C	8	1	1[N], 7[C],
PHE	156	N	8	1	1[N], 7[C],
PHE	156	CZ	27	1	1[F], 4[N], 22[C],
PHE	156	CE1	24	1	4[N], 1[F], 19[C],
PHE	156	CG	21	1	1[F], 4[N], 16[C],
PHE	156	O	8	1	1[N], 7[C],
PRO	157	CA	1	1	1[C],
PRO	157	CB	1	1	1[C],
PRO	157	CG	2	1	2[C],
PRO	157	CD	6	1	6[C],
PRO	157	N	6	1	6[C],
PHE	159	CD1	1	1	1[C],
VAL	160	CG2	11	1	8[C], 2[N], 1[F],
MET	190	CE	5	1	5[C],
PHE	210	N	2	1	2[C],
PHE	210	CB	2	1	2[C],
PHE	210	CA	2	1	2[C],
PHE	210	O	7	1	7[C],
PHE	210	C	2	1	2[C],
PHE	210	CG	1	1	1[C],
GLY	211	C	5	1	5[C],
GLY	211	CA	3	1	3[C],
GLY	211	N	2	1	2[C],
GLY	211	O	7	1	7[C],
VAL	212	O	2	1	2[C],
VAL	212	CG2	8	1	7[C], 1[N],
VAL	212	C	5	1	5[C],
VAL	212	CA	5	1	5[C],
VAL	212	N	5	1	5[C],
VAL	212	CB	8	1	1[N], 7[C],
VAL	212	CG1	8	1	1[N], 7[C],
HIS	213	CB	4	1	4[C],
HIS	213	O	1	1	1[C],
HIS	213	CE1	14	1	2[N], 12[C],
HIS	213	N	5	1	5[C],
HIS	213	CG	8	1	8[C],
HIS	213	ND1	9	1	9[C],
HIS	213	CD2	12	1	1[N], 11[C],
HIS	213	NE2	16	1	13[C], 1[F], 2[N],
HIS	213	C	1	1	1[C],
HIS	213	CA	3	1	3[C],
PHE	215	CE2	1	1	1[C],
PHE	215	CZ	1	1	1[C],
ALA	294	CB	3	1	3[C],
ALA	294	C	1	1	1[C],
ALA	294	O	1	1	1[C],
ALA	294	CA	1	1	1[C],
THR	324	C	2	1	2[O],
THR	324	CG2	2	1	2[O],
THR	324	O	3	1	2[O], 1[C],
GLU	325	OE1	1	1	1[O],
GLU	325	C	1	1	1[O],
GLU	325	CA	1	1	1[O],
GLU	325	O	6	1	4[O], 2[C],
GLN	326	C	2	1	2[O],
GLN	326	O	2	1	2[O],
SER	327	OG	5	1	2[C], 3[O],
SER	327	C	8	1	4[C], 4[O],
SER	327	N	4	1	1[C], 3[O],
SER	327	CA	4	1	1[C], 3[O],
SER	327	O	9	1	5[C], 4[O],
SER	327	CB	5	1	2[C], 3[O],
ALA	328	CB	7	1	3[O], 4[C],
ALA	328	CA	8	1	4[C], 4[O],
ALA	328	N	8	1	4[C], 4[O],
ALA	328	O	6	1	3[C], 3[O],
ALA	328	C	9	1	4[O], 5[C],
PHE	329	C	15	1	4[O], 11[C],
PHE	329	N	12	1	4[O], 8[C],
PHE	329	CG	12	1	9[C], 3[O],
PHE	329	O	23	1	4[O], 16[C], 2[N], 1[F],
PHE	329	CE1	9	1	3[O], 6[C],
PHE	329	CA	10	1	7[C], 3[O],
PHE	329	CB	14	1	1[N], 3[O], 10[C],
PHE	329	CD2	8	1	2[O], 6[C],
PHE	329	CD1	12	1	3[O], 9[C],
PHE	329	CZ	7	1	2[O], 5[C],
PHE	329	CE2	6	1	4[C], 2[O],
ALA	330	CA	3	1	2[C], 1[O],
ALA	330	N	6	1	4[C], 2[O],
ALA	330	CB	1	1	1[O],
PRO	331	CB	2	1	2[C],
PRO	331	CD	17	1	4[N], 1[F], 12[C],
PRO	331	CG	21	1	4[N], 1[F], 16[C],
ASP	343	CG	1	1	1[C],
ASP	343	OD2	1	1	1[C],
ASP	343	O	1	1	1[C],
ASP	343	OD1	3	1	3[C],
ARG	344	N	1	1	1[C],
ARG	344	C	2	1	2[C],
ARG	344	CA	1	1	1[C],
ARG	344	O	4	1	4[C],
ARG	344	CB	1	1	1[C],
LEU	345	CB	13	1	11[C], 2[N],
LEU	345	O	12	1	10[C], 2[N],
LEU	345	CD1	8	1	8[C],
LEU	345	N	4	1	4[C],
LEU	345	CD2	11	1	10[C], 1[N],
LEU	345	CG	9	1	9[C],
LEU	345	CA	10	1	1[N], 9[C],
LEU	345	C	11	1	10[C], 1[N],
LEU	346	N	9	1	9[C],
LEU	346	CA	8	1	8[C],
LEU	346	CB	2	1	2[C],
LEU	346	C	4	1	4[C],
LEU	346	O	6	1	6[C],
GLN	347	C	3	1	3[C],
GLN	347	N	2	1	2[C],
GLN	347	CB	1	1	1[C],
GLN	347	CA	1	1	1[C],
GLN	347	O	1	1	1[C],
GLY	348	N	5	1	5[C],
GLY	348	CA	7	1	7[C],
GLY	348	C	8	1	7[C], 1[N],
GLY	348	O	9	1	8[C], 1[N],
ARG	349	CA	16	1	3[N], 1[F], 12[C],
ARG	349	CG	24	1	1[F], 4[N], 19[C],
ARG	349	C	10	1	1[F], 1[N], 8[C],
ARG	349	N	11	1	9[C], 1[F], 1[N],
ARG	349	NE	28	1	4[N], 1[F], 23[C],
ARG	349	CD	24	1	19[C], 1[F], 4[N],
ARG	349	CB	20	1	15[C], 4[N], 1[F],
ARG	349	CZ	27	1	4[N], 1[F], 22[C],
ARG	349	O	13	1	2[N], 1[F], 10[C],
VAL	350	N	6	1	6[C],
PHE	351	C	3	1	3[C],
PHE	351	N	1	1	1[C],
PHE	351	CB	1	1	1[C],
PHE	351	CD2	1	1	1[C],
PHE	351	O	2	1	2[C],
PHE	351	CE2	1	1	1[C],
PHE	351	CG	1	1	1[C],
PHE	351	CA	1	1	1[C],
SER	352	CA	14	1	12[C], 2[N],
SER	352	O	15	1	11[C], 2[O], 2[N],
SER	352	CB	17	1	1[F], 2[N], 14[C],
SER	352	OG	19	1	1[O], 15[C], 2[N], 1[F],
SER	352	C	17	1	1[F], 2[N], 12[C], 2[O],
SER	352	N	9	1	8[C], 1[N],
TYR	353	O	11	1	1[N], 2[O], 8[C],
TYR	353	N	17	1	2[N], 1[F], 2[O], 12[C],
TYR	353	CE1	37	1	28[C], 4[O], 1[F], 4[N],
TYR	353	CA	17	1	12[C], 2[O], 1[F], 2[N],
TYR	353	CB	20	1	2[O], 14[C], 3[N], 1[F],
TYR	353	CZ	38	1	4[N], 1[F], 3[O], 30[C],
TYR	353	CD1	33	1	1[F], 4[N], 24[C], 4[O],
TYR	353	CG	30	1	3[O], 22[C], 4[N], 1[F],
TYR	353	CD2	31	1	1[F], 4[N], 24[C], 2[O],
TYR	353	C	11	1	1[N], 2[O], 8[C],
TYR	353	CE2	35	1	4[N], 1[F], 1[O], 29[C],
SER	354	CA	2	1	1[O], 1[C],
SER	354	C	3	1	2[C], 1[O],
SER	354	O	1	1	1[O],
SER	354	N	5	1	4[C], 1[O],
ASP	355	OD2	1	1	1[C],
ASP	355	CB	1	1	1[C],
ASP	355	O	2	1	1[O], 1[C],
ASP	355	CA	1	1	1[C],
ASP	355	C	5	1	3[C], 2[O],
ASP	355	CG	1	1	1[C],
ASP	355	N	1	1	1[C],
THR	356	CA	9	1	2[O], 7[C],
THR	356	CG2	13	1	2[O], 10[C], 1[N],
THR	356	C	8	1	6[C], 2[O],
THR	356	CB	11	1	1[N], 2[O], 8[C],
THR	356	O	7	1	2[O], 5[C],
THR	356	N	9	1	7[C], 2[O],
THR	356	OG1	11	1	2[O], 8[C], 1[N],
GLN	357	C	4	1	2[C], 2[O],
GLN	357	CB	5	1	3[C], 2[O],
GLN	357	CG	8	1	5[C], 3[O],
GLN	357	OE1	4	1	2[C], 2[O],
GLN	357	NE2	5	1	2[O], 3[C],
GLN	357	CD	4	1	2[O], 2[C],
GLN	357	O	3	1	1[C], 2[O],
GLN	357	N	8	1	6[C], 2[O],
GLN	357	CA	6	1	4[C], 2[O],
LEU	358	N	3	1	2[O], 1[C],
TYR	359	C	1	1	1[O],
TYR	359	CD2	1	1	1[O],
ARG	360	C	3	1	1[C], 2[O],
ARG	360	N	3	1	1[C], 2[O],
ARG	360	O	1	1	1[O],
ARG	360	CD	7	1	3[O], 4[C],
ARG	360	NE	11	1	8[C], 3[O],
ARG	360	CB	5	1	3[C], 2[O],
ARG	360	CZ	10	1	6[C], 4[O],
ARG	360	CA	3	1	1[C], 2[O],
ARG	360	CG	5	1	3[C], 2[O],
LEU	361	CD2	3	1	1[C], 2[O],
LEU	361	N	2	1	2[O],
LEU	361	CB	2	1	2[O],
LEU	361	CG	3	1	1[C], 2[O],
LEU	361	CD1	5	1	2[C], 3[O],
TYR	365	CZ	1	1	1[O],
TYR	365	CE1	1	1	1[O],
TYR	365	CD1	1	1	1[O],
Total = 392

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C8_S1
Complex: HEM_A_4(1QWL) / Model_11(1QWL/A) = [12.8]	Download	138.96	30.20	MFKRTFLFTIIAATLSTVYAAPLTKDNGAPVGDNQNSTTAGANGATLLQDVQLIQKLQRFGRERIPERVVHARGTGVYGEFVSTKDLSDLTLASLFKAGTKTPVFVRFSTVIHPKGSPETARDPHGFAVKFYTQQGNWDLVGNNLPVFFIRDAIKFPDFVHAMKPDPVTNVQDPNRIFDFLQSQPWSINMLTYVYSNLGTAESYRTLDGFGVHAFKLYNDKGEYKYVKFNWRSQQGVKGLNLEQVREVQGRDWSHLTNDMYKNIYAGNYPKWDLYIQVLDPKDLDKFDFNPLDATKIWPNELVPEFKVGTLTLNRMPKNFFQETEQSAFAPGNLIPGIEPSEDRLLQGRVFSYSDTQLYRLGVNYQQIPVNRPRVAVNNNNQEGFMNMGQTESHVNYEPSQIEPKPATEKARAVQTPLEGTVMQHAIQKQQPYKQAGDLYRSYSALEKKDLIRNLAADLGQVKNVETKTVMLSYFYKADADYGTRLAKAAQLKDE
Consensus [pKd Mean = 12.80]	-	138 (s=0)	30 (s=0)	MFKRTFLFTIIAATLSTVYAAPLTKDNGAPVGDNQNSTTAGANGATLLQDVQLIQKLQRFGRERIPERVVHARGTGVYGEFVSTKDLSDLTLASLFKAGTKTPVFVRFSTVIHPKGSPETARDPHGFAVKFYTQQGNWDLVGNNLPVFFIRDAIKFPDFVHAMKPDPVTNVQDPNRIFDFLQSQPWSINMLTYVYSNLGTAESYRTLDGFGVHAFKLYNDKGEYKYVKFNWRSQQGVKGLNLEQVREVQGRDWSHLTNDMYKNIYAGNYPKWDLYIQVLDPKDLDKFDFNPLDATKIWPNELVPEFKVGTLTLNRMPKNFFQETEQSAFAPGNLIPGIEPSEDRLLQGRVFSYSDTQLYRLGVNYQQIPVNRPRVAVNNNNQEGFMNMGQTESHVNYEPSQIEPKPATEKARAVQTPLEGTVMQHAIQKQQPYKQAGDLYRSYSALEKKDLIRNLAADLGQVKNVETKTVMLSYFYKADADYGTRLAKAAQLKDE


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