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: AGS_E_15(4NAH) / Model_36(4NAH/E) = [6.3]	Download	1289.02	11.88	MKRALFPGSFDPFTKGHLDTVERAAKLFDEVVIGVFINTSKKSLFPPEERMTLITKAVSHLPNVKVMHQENQLTVETAKEIGADALIRGIRSIKDFEYEREIAQMNHHLYDELETVFLLAKPEYSHVSSSILKEVLHFGGDVSSYLPPVINEALAGKRESNES
Complex: ATP_D_10(3ND6) / Model_28(3ND6/D) = [5.9]	Download	1158.83	11.73	MKRALFPGSFDPFTKGHLDTVERAAKLFDEVVIGVFINTSKKSLFPPEERMTLITKAVSHLPNVKVMHQENQLTVETAKEIGADALIRGIRSIKDFEYEREIAQMNHHLYDELETVFLLAKPEYSHVSSSILKEVLHFGGDVSSYLPPVINEALAGKRESNES
Complex: ADP_C_11(4NAT) / Model_33(4NAT/C) = [4.4]	Download	1116.96	1.72	MKRALFPGSFDPFTKGHLDTVERAAKLFDEVVIGVFINTSKKSLFPPEERMTLITKAVSHLPNVKVMHQENQLTVETAKEIGADALIRGIRSIKDFEYEREIAQMNHHLYDELETVFLLAKPEYSHVSSSILKEVLHFGGDVSSYLPPVINEALAGKRESNES
Consensus [pKd Mean = 5.53]	-	1188 (s=73)	8 (s=4)	MKRALFPGSFDPFTKGHLDTVERAAKLFDEVVIGVFINTSKKSLFPPEERMTLITKAVSHLPNVKVMHQENQLTVETAKEIGADALIRGIRSIKDFEYEREIAQMNHHLYDELETVFLLAKPEYSHVSSSILKEVLHFGGDVSSYLPPVINEALAGKRESNES

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	6	CZ	48	3	17[O], 8[N], 20[C], 3[P],
PHE	6	CG	17	3	1[N], 7[O], 9[C],
PHE	6	CE1	35	3	5[N], 11[O], 18[C], 1[P],
PHE	6	CE2	41	3	3[P], 18[C], 14[O], 6[N],
PHE	6	CD1	26	3	1[P], 12[C], 9[O], 4[N],
PHE	6	CD2	20	3	2[N], 9[O], 8[C], 1[P],
PRO	7	CG	14	3	7[O], 1[P], 6[C],
PRO	7	CD	16	3	6[C], 1[P], 9[O],
SER	9	OG	48	3	1[S], 8[P], 10[C], 28[O], 1[N],
PHE	10	CD1	29	3	4[P], 7[C], 2[N], 16[O],
PHE	10	CE1	30	3	2[N], 15[O], 9[C], 4[P],
PHE	10	CZ	29	3	4[P], 8[C], 1[N], 16[O],
PHE	10	CD2	32	3	18[O], 2[N], 5[P], 7[C],
PHE	10	CG	27	3	19[O], 4[P], 4[C],
PHE	10	CE2	33	3	9[C], 4[P], 2[N], 18[O],
ASP	11	OD2	5	3	1[S], 1[P], 3[O],
ASP	11	OD1	2	3	2[O],
ASP	11	CG	6	3	5[O], 1[P],
PRO	12	CD	7	3	5[O], 1[P], 1[S],
PHE	13	CG	3	3	3[O],
PHE	13	CE1	12	3	6[O], 2[N], 4[C],
PHE	13	CD1	10	3	6[O], 3[C], 1[P],
THR	14	OG1	35	3	10[N], 11[O], 12[C], 2[P],
THR	14	CG2	26	3	7[C], 4[P], 1[S], 5[N], 9[O],
HIS	17	CE1	75	3	8[P], 24[C], 1[S], 10[N], 32[O],
HIS	17	ND1	67	3	27[O], 10[N], 7[P], 23[C],
HIS	17	CD2	61	3	23[O], 10[N], 1[S], 20[C], 7[P],
HIS	17	CG	57	3	21[O], 10[N], 6[P], 20[C],
HIS	17	NE2	74	3	23[C], 8[P], 1[S], 10[N], 32[O],
ASP	19	OD1	4	3	2[N], 2[C],
ASP	19	CG	10	3	4[C], 6[N],
ASP	19	OD2	14	3	8[C], 6[N],
THR	20	OG1	37	3	10[N], 7[O], 20[C],
THR	20	CG2	29	3	18[C], 5[O], 6[N],
ARG	23	CD	1	3	1[C],
ARG	23	NE	1	3	1[C],
ARG	23	CZ	5	3	3[N], 2[C],
ILE	33	CG2	1	3	1[O],
VAL	35	CG2	1	3	1[O],
PHE	36	CE1	6	3	5[O], 1[P],
PHE	36	CE2	1	3	1[O],
PHE	36	CD2	1	3	1[O],
PHE	36	CZ	3	3	1[P], 2[O],
PHE	36	CG	1	3	1[O],
PHE	36	CD1	6	3	1[P], 5[O],
LYS	41	CE	1	3	1[O],
LYS	41	NZ	5	3	1[P], 4[O],
LYS	41	CD	1	3	1[O],
SER	43	OG	2	3	2[O],
ARG	50	NE	1	3	1[O],
ARG	50	CZ	1	3	1[O],
ARG	50	CD	1	3	1[O],
ILE	54	CD1	1	3	1[O],
ILE	87	CG1	2	3	2[O],
ARG	88	CD	29	3	12[C], 2[P], 1[N], 14[O],
ARG	88	CZ	50	3	16[C], 5[P], 26[O], 3[N],
ARG	88	CG	17	3	7[O], 10[C],
ARG	88	NE	35	3	4[P], 12[C], 2[N], 17[O],
ILE	90	CD1	2	3	2[O],
ILE	90	CG1	13	3	2[N], 4[O], 7[C],
ILE	90	CG2	6	3	3[O], 2[N], 1[C],
ARG	91	CZ	71	3	26[O], 12[N], 1[S], 6[P], 26[C],
ARG	91	NE	64	3	6[P], 23[C], 1[S], 11[N], 23[O],
ARG	91	CG	40	3	17[C], 1[P], 12[O], 10[N],
ARG	91	CD	56	3	19[O], 11[N], 1[S], 3[P], 22[C],
SER	92	OG	3	3	1[O], 1[N], 1[C],
LYS	94	CD	6	3	2[N], 1[O], 3[C],
LYS	94	CE	5	3	3[O], 1[N], 1[C],
LYS	94	CG	5	3	3[C], 2[N],
LYS	94	NZ	6	3	4[O], 1[S], 1[C],
ASP	95	OD2	49	3	17[O], 9[N], 2[P], 21[C],
ASP	95	OD1	58	3	3[P], 25[C], 12[N], 18[O],
ASP	95	CG	52	3	24[C], 1[P], 16[O], 11[N],
GLU	97	OE2	2	3	1[C], 1[N],
TYR	98	CE2	44	3	4[P], 16[C], 5[N], 19[O],
TYR	98	CD2	36	3	2[P], 14[C], 5[N], 15[O],
TYR	98	CZ	32	3	11[C], 2[P], 5[N], 14[O],
TYR	98	CD1	18	3	8[C], 5[N], 5[O],
TYR	98	CE1	21	3	5[O], 5[N], 10[C], 1[P],
TYR	98	CG	22	3	9[C], 5[N], 8[O],
GLU	99	OE1	47	3	21[C], 3[P], 6[N], 17[O],
GLU	99	CG	25	3	14[C], 2[N], 9[O],
GLU	99	OE2	31	3	3[P], 12[C], 15[O], 1[N],
GLU	99	CD	33	3	2[P], 15[C], 3[N], 13[O],
GLU	101	CD	1	3	1[N],
GLU	101	OE1	3	3	1[C], 2[N],
ILE	102	CD1	18	3	1[P], 8[C], 5[O], 4[N],
ILE	102	CG1	2	3	2[O],
PHE	117	CG	2	3	2[O],
PHE	117	CE2	3	3	2[O], 1[C],
PHE	117	CE1	3	3	1[C], 2[O],
PHE	117	CZ	2	3	2[O],
PHE	117	CD2	2	3	2[O],
PHE	117	CD1	3	3	2[O], 1[C],
LYS	121	CG	2	3	1[C], 1[N],
TYR	124	CD2	9	3	4[N], 5[C],
TYR	124	CE1	4	3	1[C], 3[N],
TYR	124	CE2	5	3	4[N], 1[C],
TYR	124	CG	12	3	6[N], 6[C],
TYR	124	CZ	1	3	1[N],
TYR	124	CD1	7	3	3[C], 4[N],
SER	125	OG	7	3	3[C], 4[N],
HIS	126	CG	1	3	1[N],
HIS	126	CE1	1	3	1[N],
HIS	126	ND1	1	3	1[N],
VAL	127	CG2	11	3	6[N], 5[C],
VAL	127	CG1	22	3	3[O], 9[N], 10[C],
SER	128	OG	30	3	15[O], 4[N], 1[S], 6[C], 4[P],
SER	129	OG	48	3	8[P], 9[C], 1[S], 4[N], 26[O],
SER	130	OG	15	3	9[O], 3[P], 2[C], 1[S],
ILE	131	CG2	3	3	1[O], 1[S], 1[P],
ILE	131	CG1	2	3	1[P], 1[O],
ILE	131	CD1	1	3	1[O],
LYS	133	CE	6	3	4[O], 1[P], 1[S],
LYS	133	NZ	9	3	6[O], 1[S], 2[P],
LYS	133	CD	4	3	2[O], 1[S], 1[P],
LYS	133	CG	2	3	2[O],
TYR	145	CD1	1	3	1[N],
Total = 118


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