Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: HEM_A_3(4GRC) / Model_32(4GRC/A) = [11.8]	Download	340.11	26.33	MQKNIYFVVLDLHTTDRDKIIQLFKDWTDYSAKLVEGELVKKDGQNALFPPSDTGETVGLNPHRLTLTFGVSASFLKRMNLENKRPRLFRDLPLFPKEQLREKYTGGDIVIHACADDEQIAFHAIRNLIRKGRNAVPLRWSQSGFAAIGDRMETPWNLFGFKDGTANPTKEQDFDRVIWADSKDWMENGSYMAVRRIQMFLETWDRTSLEEQENTFGRYKESGAPFGKKNEFDEVDLSLLPDDSHVCLAKEVDKPLLRRSYSYSDGIDEKTGQFDTGLLFISFQKDPDNFVKVQTNLGATDKMNEYITHIGSGLFTCFGGVEKGGYIGQKLLEG
Consensus [pKd Mean = 11.80]	-	340 (s=0)	26 (s=0)	MQKNIYFVVLDLHTTDRDKIIQLFKDWTDYSAKLVEGELVKKDGQNALFPPSDTGETVGLNPHRLTLTFGVSASFLKRMNLENKRPRLFRDLPLFPKEQLREKYTGGDIVIHACADDEQIAFHAIRNLIRKGRNAVPLRWSQSGFAAIGDRMETPWNLFGFKDGTANPTKEQDFDRVIWADSKDWMENGSYMAVRRIQMFLETWDRTSLEEQENTFGRYKESGAPFGKKNEFDEVDLSLLPDDSHVCLAKEVDKPLLRRSYSYSDGIDEKTGQFDTGLLFISFQKDPDNFVKVQTNLGATDKMNEYITHIGSGLFTCFGGVEKGGYIGQKLLEG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	95	CE1	1	1	1[C],
PHE	95	CZ	1	1	1[C],
PHE	95	CE2	1	1	1[C],
ILE	148	CG1	8	1	1[N], 7[C],
ILE	148	CG2	3	1	3[C],
ILE	148	CD1	12	1	9[C], 1[F], 2[N],
THR	154	CG2	6	1	2[O], 4[C],
THR	154	OG1	4	1	2[C], 2[O],
ASN	157	OD1	12	1	2[N], 10[C],
ASN	157	ND2	19	1	15[C], 1[O], 2[N], 1[F],
ASN	157	CG	14	1	2[N], 12[C],
PHE	159	CE2	10	1	9[C], 1[N],
PHE	159	CG	7	1	7[C],
PHE	159	CZ	8	1	7[C], 1[N],
PHE	159	CD2	11	1	1[N], 10[C],
PHE	159	CE1	5	1	5[C],
PHE	159	CD1	6	1	6[C],
PHE	161	CD1	6	1	6[C],
PHE	161	CE2	2	1	2[C],
PHE	161	CD2	4	1	4[C],
PHE	161	CG	8	1	8[C],
PHE	161	CE1	4	1	4[C],
PHE	161	CZ	1	1	1[C],
LYS	162	CG	2	1	2[C],
LYS	162	CD	1	1	1[C],
ASP	163	OD2	26	1	4[N], 1[F], 19[C], 2[O],
ASP	163	OD1	29	1	4[N], 1[F], 22[C], 2[O],
ASP	163	CG	26	1	4[N], 1[F], 19[C], 2[O],
THR	165	CG2	9	1	3[O], 6[C],
THR	165	OG1	9	1	7[C], 2[O],
ASN	167	ND2	1	1	1[O],
ASN	167	CG	8	1	6[C], 2[O],
ASN	167	OD1	11	1	3[O], 7[C], 1[N],
PRO	168	CD	2	1	2[C],
ARG	195	CD	2	1	2[C],
ARG	195	NE	3	1	3[C],
ARG	195	CZ	1	1	1[C],
ARG	195	CG	5	1	5[C],
ILE	197	CG2	11	1	10[C], 1[N],
ILE	197	CG1	11	1	1[N], 10[C],
ILE	197	CD1	17	1	2[N], 1[F], 14[C],
MET	199	CG	5	1	5[C],
MET	199	CE	8	1	7[C], 1[N],
MET	199	SD	6	1	6[C],
TRP	204	CE2	1	1	1[C],
TRP	204	CZ2	1	1	1[C],
TRP	204	CZ3	1	1	1[C],
PHE	216	CD1	21	1	4[N], 1[F], 15[C], 1[O],
PHE	216	CG	15	1	12[C], 2[N], 1[F],
PHE	216	CZ	17	1	2[N], 1[F], 14[C],
PHE	216	CE1	22	1	1[F], 4[N], 17[C],
PHE	216	CD2	13	1	11[C], 2[N],
PHE	216	CE2	16	1	13[C], 2[N], 1[F],
ARG	218	CG	10	1	7[C], 3[O],
ARG	218	CD	16	1	12[C], 3[O], 1[N],
ARG	218	NE	18	1	1[N], 13[C], 4[O],
ARG	218	CZ	14	1	4[O], 10[C],
PRO	225	CG	1	1	1[O],
GLU	231	CG	3	1	1[O], 2[C],
GLU	231	OE2	4	1	2[O], 2[C],
GLU	231	CD	3	1	1[O], 2[C],
GLU	234	OE1	3	1	2[O], 1[C],
GLU	234	CD	1	1	1[O],
VAL	235	CG1	4	1	2[O], 2[C],
VAL	235	CG2	2	1	1[O], 1[C],
LEU	237	CD2	4	1	2[O], 2[C],
LEU	237	CD1	4	1	2[O], 2[C],
LEU	237	CG	3	1	2[O], 1[C],
LEU	240	CD1	1	1	1[O],
HIS	245	CG	31	1	4[N], 1[F], 26[C],
HIS	245	NE2	36	1	2[O], 29[C], 1[F], 4[N],
HIS	245	CD2	37	1	4[N], 1[F], 29[C], 3[O],
HIS	245	CE1	32	1	27[C], 1[F], 4[N],
HIS	245	ND1	31	1	26[C], 4[N], 1[F],
VAL	246	CG2	25	1	1[F], 3[N], 4[O], 17[C],
VAL	246	CG1	20	1	2[N], 14[C], 4[O],
LYS	250	CD	10	1	7[C], 3[O],
LYS	250	NZ	7	1	4[C], 3[O],
LYS	250	CG	8	1	6[C], 2[O],
LYS	250	CE	5	1	2[O], 3[C],
GLU	251	CD	8	1	6[C], 2[O],
GLU	251	OE1	8	1	2[O], 6[C],
GLU	251	CG	7	1	2[O], 5[C],
GLU	251	OE2	10	1	8[C], 2[O],
VAL	252	CG2	1	1	1[O],
LEU	256	CD2	7	1	7[C],
LEU	256	CG	13	1	2[N], 11[C],
LEU	256	CD1	16	1	1[F], 2[N], 13[C],
ARG	258	CG	25	1	1[F], 4[N], 1[O], 19[C],
ARG	258	CZ	32	1	4[O], 23[C], 1[F], 4[N],
ARG	258	NE	31	1	22[C], 4[O], 4[N], 1[F],
ARG	258	CD	34	1	1[F], 4[N], 3[O], 26[C],
SER	260	OG	11	1	8[C], 1[F], 2[N],
TYR	263	CE2	1	1	1[C],
LEU	278	CD2	19	1	4[N], 1[F], 14[C],
LEU	278	CD1	9	1	8[C], 1[N],
LEU	278	CG	13	1	10[C], 2[N], 1[F],
PHE	280	CD1	23	1	4[N], 1[F], 18[C],
PHE	280	CZ	22	1	1[F], 4[N], 17[C],
PHE	280	CE1	25	1	1[F], 4[N], 20[C],
PHE	280	CE2	16	1	12[C], 3[N], 1[F],
PHE	280	CD2	14	1	1[F], 2[N], 11[C],
PHE	280	CG	18	1	3[N], 1[F], 14[C],
SER	282	OG	6	1	6[C],
GLN	284	OE1	2	1	2[C],
PHE	290	CD1	8	1	7[C], 1[N],
PHE	290	CG	6	1	6[C],
PHE	290	CE1	8	1	1[N], 7[C],
PHE	290	CD2	5	1	5[C],
PHE	290	CZ	7	1	7[C],
PHE	290	CE2	5	1	5[C],
VAL	293	CG2	8	1	8[C],
VAL	293	CG1	17	1	14[C], 1[F], 2[N],
GLN	294	NE2	6	1	6[C],
GLN	294	OE1	9	1	1[N], 8[C],
GLN	294	CD	8	1	7[C], 1[N],
GLN	294	CG	6	1	6[C],
LEU	297	CG	15	1	1[F], 3[N], 11[C],
LEU	297	CD2	17	1	13[C], 1[F], 3[N],
LEU	297	CD1	21	1	4[N], 1[F], 16[C],
ASP	301	CG	7	1	2[N], 1[F], 4[C],
ASP	301	OD1	2	1	1[C], 1[N],
ASP	301	OD2	18	1	13[C], 1[F], 4[N],
MET	303	SD	22	1	17[C], 4[N], 1[F],
MET	303	CG	14	1	10[C], 3[N], 1[F],
MET	303	CE	23	1	1[F], 4[N], 18[C],
ASN	304	OD1	1	1	1[C],
ILE	307	CG1	9	1	1[N], 8[C],
ILE	307	CD1	13	1	2[N], 11[C],
ILE	307	CG2	8	1	1[N], 7[C],
HIS	309	CG	4	1	4[C],
HIS	309	NE2	12	1	11[C], 1[N],
HIS	309	CE1	12	1	1[N], 11[C],
HIS	309	ND1	8	1	8[C],
HIS	309	CD2	8	1	8[C],
Total = 135


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