Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: UC5_A_2(2HRM) / Model_5(2HRM/A) = [3.9]	Download	694.19	34.47	MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ
Complex: DUP_B_5(5F9K) / Model_159(5F9K/B) = [3.8]	Download	1169.35	7.00	MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ
Complex: DUT_C_8(1SM8) / Model_113(1SM8/C) = [3.4]	Download	1098.89	15.15	MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ
Complex: DUD_C_7(1SLH) / Model_117(1SLH/B) = [3.2]	Download	738.52	17.00	MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ
Consensus [pKd Mean = 3.58]	-	925 (s=210)	18 (s=10)	MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	23	CG2	3	4	3[O],
THR	23	OG1	4	4	4[O],
SER	26	OG	19	4	3[P], 4[C], 12[O],
ASP	30	CG	25	4	19[O], 6[P],
ASP	30	OD2	24	4	6[P], 18[O],
ASP	30	OD1	31	4	23[O], 1[C], 7[P],
LEU	31	CD1	1	4	1[N],
LEU	48	CG	2	4	1[N], 1[O],
LEU	48	CD2	2	4	1[O], 1[N],
LEU	48	CD1	6	4	1[N], 2[O], 3[C],
THR	51	CG2	1	4	1[O],
THR	51	OG1	1	4	1[O],
ILE	66	CD1	10	4	2[N], 6[C], 2[O],
ILE	66	CG2	5	4	1[O], 3[C], 1[N],
ILE	66	CG1	10	4	2[N], 2[O], 6[C],
LEU	67	CD1	2	4	2[O],
LEU	67	CG	1	4	1[O],
LEU	67	CD2	2	4	2[O],
PRO	68	CD	2	4	2[O],
PRO	68	CG	1	4	1[O],
ARG	69	CG	30	4	7[P], 1[N], 22[O],
ARG	69	CD	29	4	7[P], 1[N], 21[O],
ARG	69	CZ	34	4	8[P], 1[N], 1[C], 24[O],
ARG	69	NE	34	4	8[P], 1[C], 24[O], 1[N],
SER	70	OG	77	4	7[N], 35[O], 27[C], 8[P],
LEU	72	CG	13	4	4[P], 1[N], 8[O],
LEU	72	CD2	8	4	5[O], 1[N], 2[P],
LEU	72	CD1	9	4	6[O], 3[P],
HIS	74	NE2	13	4	2[N], 5[C], 6[O],
HIS	74	ND1	4	4	1[N], 2[C], 1[O],
HIS	74	CG	6	4	4[C], 1[O], 1[N],
HIS	74	CE1	8	4	4[C], 2[O], 2[N],
HIS	74	CD2	14	4	2[N], 5[C], 7[O],
LYS	75	CE	15	4	9[C], 4[O], 2[N],
LYS	75	NZ	15	4	2[N], 9[C], 4[O],
LYS	75	CD	16	4	2[N], 9[C], 5[O],
LYS	75	CG	14	4	2[N], 9[C], 3[O],
HIS	76	CG	10	4	2[N], 5[C], 3[O],
HIS	76	ND1	9	4	1[N], 2[O], 6[C],
HIS	76	CD2	18	4	2[N], 7[O], 7[C], 2[P],
HIS	76	CE1	12	4	6[C], 3[O], 2[N], 1[P],
HIS	76	NE2	18	4	7[O], 7[C], 2[N], 2[P],
LEU	80	CD2	2	4	1[O], 1[C],
LEU	80	CG	2	4	1[O], 1[C],
LEU	80	CD1	4	4	1[N], 2[C], 1[O],
ASN	82	ND2	13	4	2[N], 7[C], 4[O],
ASN	82	OD1	7	4	2[N], 1[O], 4[C],
ASN	82	CG	7	4	2[N], 4[C], 1[O],
VAL	84	CG1	1	4	1[O],
LEU	86	CD1	3	4	2[C], 1[O],
LEU	86	CD2	5	4	4[C], 1[O],
LEU	86	CG	8	4	1[N], 1[O], 6[C],
ILE	87	CG2	14	4	9[C], 3[O], 2[N],
ILE	87	CG1	15	4	4[O], 9[C], 2[N],
ILE	87	CD1	15	4	2[N], 9[C], 4[O],
ASP	88	OD2	17	4	2[P], 1[N], 8[C], 6[O],
ASP	88	OD1	11	4	1[P], 4[O], 6[C],
ASP	88	CG	14	4	1[P], 1[N], 5[O], 7[C],
ASP	90	OD1	4	4	1[O], 3[C],
ASP	90	CG	1	4	1[O],
ASP	90	OD2	1	4	1[O],
TYR	91	CZ	17	4	1[P], 9[C], 5[O], 2[N],
TYR	91	CG	16	4	1[P], 5[O], 8[C], 2[N],
TYR	91	CE1	15	4	4[O], 9[C], 2[N],
TYR	91	CD1	15	4	9[C], 4[O], 2[N],
TYR	91	CE2	18	4	6[O], 9[C], 2[N], 1[P],
TYR	91	CD2	17	4	1[P], 2[N], 8[C], 6[O],
GLU	94	CG	1	4	1[O],
LEU	95	CD1	6	4	1[O], 3[C], 2[N],
LEU	95	CG	8	4	2[N], 5[C], 1[O],
LEU	95	CD2	14	4	2[N], 4[O], 8[C],
MET	96	SD	3	4	1[O], 1[C], 1[N],
MET	96	CG	11	4	2[N], 3[O], 6[C],
MET	96	CE	2	4	1[C], 1[O],
VAL	97	CG1	3	4	1[N], 1[C], 1[O],
VAL	97	CG2	5	4	2[C], 2[O], 1[N],
SER	98	OG	2	4	1[O], 1[C],
ARG	114	CG	8	4	1[P], 7[O],
ARG	114	CZ	9	4	2[P], 7[O],
ARG	114	CD	16	4	4[P], 12[O],
ARG	114	NE	11	4	9[O], 2[P],
GLN	117	CD	32	4	6[P], 6[C], 20[O],
GLN	117	CG	18	4	3[P], 1[C], 14[O],
GLN	117	OE1	35	4	21[O], 7[C], 7[P],
GLN	117	NE2	45	4	7[P], 1[N], 10[C], 27[O],
TYR	118	CE1	1	4	1[C],
Total = 86


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