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: IMP_A_3(5AHM) / Model_129(5AHM/A) = [6.2]	Download	804.30	12.03	MLNEFPIFDYEDIQLIPNKCVIKSRAEADTSVTLGNHTFKLPVVPANMQTILDENVAEQLAKGGYFYIMHRFDEAGRIPFIKRMHDQGLIASISVGVKDYEYDFVSQLKADAPEYITIDIAHGHADSVISMIQHIKKELPDTFVIAGNVGTPEAVRELENAGADATKVGIGPGKVCITKVKTGFGTGGWQLAALRWCAKAARKPIIADGGIRTHGDIAKSIRFGASMIMIGSLFAGHIESPGKTIEVDGEQFKEYYGSASQYQKGAYKNVEGKRILLPAKGHLQDTLTEMEQDLQSAISYAGGRQVADLKHVDYVIVKNSIWNGDASH
Complex: 5GP_A_2(2A1Y) / Model_119(2A1Y/A) = [5.9]	Download	766.18	13.63	MLNEFPIFDYEDIQLIPNKCVIKSRAEADTSVTLGNHTFKLPVVPANMQTILDENVAEQLAKGGYFYIMHRFDEAGRIPFIKRMHDQGLIASISVGVKDYEYDFVSQLKADAPEYITIDIAHGHADSVISMIQHIKKELPDTFVIAGNVGTPEAVRELENAGADATKVGIGPGKVCITKVKTGFGTGGWQLAALRWCAKAARKPIIADGGIRTHGDIAKSIRFGASMIMIGSLFAGHIESPGKTIEVDGEQFKEYYGSASQYQKGAYKNVEGKRILLPAKGHLQDTLTEMEQDLQSAISYAGGRQVADLKHVDYVIVKNSIWNGDASH
Complex: 6Q9_A_2(5K4X) / Model_130(5K4X/A) = [3.2]	Download	1115.85	10.04	MLNEFPIFDYEDIQLIPNKCVIKSRAEADTSVTLGNHTFKLPVVPANMQTILDENVAEQLAKGGYFYIMHRFDEAGRIPFIKRMHDQGLIASISVGVKDYEYDFVSQLKADAPEYITIDIAHGHADSVISMIQHIKKELPDTFVIAGNVGTPEAVRELENAGADATKVGIGPGKVCITKVKTGFGTGGWQLAALRWCAKAARKPIIADGGIRTHGDIAKSIRFGASMIMIGSLFAGHIESPGKTIEVDGEQFKEYYGSASQYQKGAYKNVEGKRILLPAKGHLQDTLTEMEQDLQSAISYAGGRQVADLKHVDYVIVKNSIWNGDASH
Consensus [pKd Mean = 5.10]	-	895 (s=156)	11 (s=1)	MLNEFPIFDYEDIQLIPNKCVIKSRAEADTSVTLGNHTFKLPVVPANMQTILDENVAEQLAKGGYFYIMHRFDEAGRIPFIKRMHDQGLIASISVGVKDYEYDFVSQLKADAPEYITIDIAHGHADSVISMIQHIKKELPDTFVIAGNVGTPEAVRELENAGADATKVGIGPGKVCITKVKTGFGTGGWQLAALRWCAKAARKPIIADGGIRTHGDIAKSIRFGASMIMIGSLFAGHIESPGKTIEVDGEQFKEYYGSASQYQKGAYKNVEGKRILLPAKGHLQDTLTEMEQDLQSAISYAGGRQVADLKHVDYVIVKNSIWNGDASH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	10	CE1	1	3	1[O],
ASN	47	OD1	10	3	3[O], 1[N], 6[C],
ASN	47	ND2	4	3	2[C], 2[O],
ASN	47	CG	4	3	2[C], 2[O],
MET	48	CG	42	3	8[N], 1[P], 20[C], 13[O],
MET	48	SD	46	3	2[P], 8[N], 21[C], 15[O],
MET	48	CE	44	3	15[O], 2[P], 7[N], 20[C],
GLN	49	CD	1	3	1[N],
GLN	49	OE1	3	3	1[N], 1[C], 1[O],
THR	50	CG2	1	3	1[N],
THR	50	OG1	4	3	2[C], 2[N],
ILE	51	CG2	2	3	1[C], 1[O],
ILE	51	CD1	8	3	1[P], 3[C], 4[O],
ILE	51	CG1	18	3	2[P], 8[C], 8[O],
ARG	71	NE	6	3	1[O], 3[C], 2[N],
ARG	71	CG	1	3	1[C],
ARG	71	CD	1	3	1[C],
ARG	71	CZ	8	3	1[O], 3[N], 3[C], 1[S],
PHE	72	CE2	7	3	1[S], 3[C], 1[N], 2[O],
PHE	72	CE1	8	3	2[O], 1[N], 1[S], 4[C],
PHE	72	CG	1	3	1[O],
PHE	72	CD2	3	3	1[S], 1[C], 1[O],
PHE	72	CD1	3	3	1[O], 1[S], 1[N],
PHE	72	CZ	10	3	2[N], 1[S], 5[C], 2[O],
VAL	97	CG2	1	3	1[N],
LYS	98	NZ	1	3	1[N],
LYS	98	CE	3	3	2[C], 1[N],
ASP	119	CG	20	3	5[O], 2[N], 1[S], 12[C],
ASP	119	OD2	29	3	5[N], 17[C], 1[S], 6[O],
ASP	119	OD1	26	3	6[O], 3[N], 1[S], 16[C],
ILE	120	CD1	3	3	1[N], 2[C],
ILE	120	CG2	6	3	2[N], 4[C],
ILE	120	CG1	8	3	6[C], 2[N],
ASN	148	OD1	20	3	2[N], 14[C], 4[O],
ASN	148	ND2	35	3	21[C], 8[N], 6[O],
ASN	148	CG	27	3	7[N], 14[C], 6[O],
LYS	167	CE	10	3	6[C], 4[O],
LYS	167	CD	8	3	4[O], 4[C],
LYS	167	NZ	23	3	2[N], 15[C], 6[O],
LYS	167	CG	9	3	5[C], 4[O],
ILE	170	CG1	6	3	2[N], 4[C],
ILE	170	CG2	8	3	3[N], 5[C],
ILE	170	CD1	6	3	3[N], 3[C],
PRO	172	CD	37	3	2[P], 7[N], 19[C], 9[O],
PRO	172	CG	33	3	2[P], 5[N], 14[C], 12[O],
LYS	174	CE	7	3	2[P], 5[O],
LYS	174	CG	11	3	1[C], 2[P], 8[O],
LYS	174	CD	9	3	7[O], 2[P],
LYS	174	NZ	5	3	4[O], 1[P],
VAL	175	CG2	42	3	20[C], 8[N], 2[P], 12[O],
VAL	175	CG1	24	3	9[O], 9[C], 4[N], 2[P],
CYS	176	SG	47	3	8[O], 1[S], 26[C], 12[N],
ILE	177	CG1	8	3	4[C], 2[N], 2[O],
ILE	177	CD1	4	3	1[N], 2[C], 1[O],
ILE	177	CG2	9	3	2[O], 4[C], 3[N],
THR	178	OG1	38	3	3[O], 13[N], 1[S], 21[C],
THR	178	CG2	15	3	8[C], 7[N],
LYS	179	CG	1	3	1[N],
LYS	179	CE	1	3	1[N],
THR	182	CG2	1	3	1[C],
THR	182	OG1	2	3	2[N],
ILE	206	CG2	1	3	1[O],
ASP	208	OD1	38	3	18[C], 4[N], 2[P], 14[O],
ASP	208	CG	36	3	12[O], 18[C], 4[N], 2[P],
ASP	208	OD2	39	3	9[O], 2[P], 7[N], 21[C],
ILE	211	CG2	6	3	2[P], 4[O],
ILE	211	CG1	10	3	7[O], 1[C], 2[P],
ILE	211	CD1	5	3	1[P], 4[O],
ARG	212	CZ	6	3	1[P], 1[C], 4[O],
ARG	212	NE	6	3	5[O], 1[P],
ARG	212	CG	7	3	5[O], 2[P],
ARG	212	CD	5	3	1[P], 4[O],
ILE	228	CG2	2	3	2[O],
MET	229	CE	12	3	4[O], 8[C],
MET	229	SD	23	3	11[C], 2[N], 10[O],
MET	229	CG	22	3	10[O], 2[P], 10[C],
ILE	230	CG2	14	3	9[O], 2[P], 3[C],
ILE	230	CG1	12	3	8[O], 2[C], 2[P],
ILE	230	CD1	5	3	4[O], 1[P],
SER	232	OG	12	3	8[O], 2[P], 2[C],
LEU	233	CG	8	3	2[P], 6[O],
LEU	233	CD2	6	3	1[P], 5[O],
LEU	233	CD1	5	3	1[P], 4[O],
PHE	234	CD2	2	3	2[O],
PHE	234	CG	1	3	1[O],
PHE	234	CE2	1	3	1[O],
TYR	255	CG	8	3	3[O], 2[P], 1[N], 2[C],
TYR	255	CE2	27	3	10[O], 2[P], 4[N], 11[C],
TYR	255	CD1	14	3	5[O], 2[P], 2[N], 5[C],
TYR	255	CZ	34	3	12[O], 16[C], 4[N], 2[P],
TYR	255	CD2	17	3	8[O], 5[C], 2[N], 2[P],
TYR	255	CE1	32	3	12[O], 2[P], 4[N], 14[C],
TYR	256	CG	2	3	1[N], 1[O],
TYR	256	CD1	2	3	1[O], 1[N],
SER	258	OG	40	3	22[C], 1[S], 10[N], 7[O],
SER	260	OG	7	3	3[O], 2[N], 2[C],
GLN	263	CG	3	3	2[O], 1[S],
GLN	263	NE2	1	3	1[O],
GLN	263	CD	1	3	1[O],
LYS	264	CG	6	3	1[S], 3[C], 2[O],
LYS	264	NZ	9	3	2[O], 1[S], 4[C], 2[N],
LYS	264	CD	6	3	2[O], 3[C], 1[S],
LYS	264	CE	10	3	2[O], 4[C], 1[S], 3[N],
VAL	270	CG2	1	3	1[O],
VAL	270	CG1	1	3	1[O],
GLU	271	CD	21	3	3[O], 1[S], 10[C], 7[N],
GLU	271	OE2	14	3	5[N], 7[C], 1[S], 1[O],
GLU	271	CG	19	3	9[C], 1[S], 6[N], 3[O],
GLU	271	OE1	26	3	7[N], 1[S], 15[C], 3[O],
ILE	275	CD1	1	3	1[O],
LEU	277	CD1	3	3	2[O], 1[P],
LEU	277	CG	1	3	1[O],
LEU	277	CD2	1	3	1[O],
Total = 113


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