Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: W87_B_(3W87) / Model_51(3W87/B) = [7.5]	Download	966.28	20.54	MVSTKTQIAGFEFDNCLMNAAGVACMTIEELEEVKNSAAGTFVTKTATLDFRQGNPEPRYQDVPLGSINSMGLPNNGLDYYLDYLLDLQEKESNRTFFLSLVGMSPEETHTILKKVQESDFRGLTELNLSCPNVPGKPQIAYDFETTDRILAEVFAYFTKPLGIKLPPYFDIVHFDQAAAIFNKYPLKFVNCVNSSGNGLYIEDESVVIRPKNGFGGIGGEYIKPTALANVHAFYQRLNPQIQIIGTGGVLTGRDAFEHILCGASMVQVGTTLHKEGVSAFDRITNELKAIMVEKGYESLEDFRGKLRYID
Complex: W7Q_B_17(3W7Q) / Model_65(3W7Q/B) = [7.1]	Download	1222.00	15.96	MVSTKTQIAGFEFDNCLMNAAGVACMTIEELEEVKNSAAGTFVTKTATLDFRQGNPEPRYQDVPLGSINSMGLPNNGLDYYLDYLLDLQEKESNRTFFLSLVGMSPEETHTILKKVQESDFRGLTELNLSCPNVPGKPQIAYDFETTDRILAEVFAYFTKPLGIKLPPYFDIVHFDQAAAIFNKYPLKFVNCVNSSGNGLYIEDESVVIRPKNGFGGIGGEYIKPTALANVHAFYQRLNPQIQIIGTGGVLTGRDAFEHILCGASMVQVGTTLHKEGVSAFDRITNELKAIMVEKGYESLEDFRGKLRYID
Complex: W88_B_(3W88) / Model_49(3W88/B) = [7.0]	Download	1121.78	15.85	MVSTKTQIAGFEFDNCLMNAAGVACMTIEELEEVKNSAAGTFVTKTATLDFRQGNPEPRYQDVPLGSINSMGLPNNGLDYYLDYLLDLQEKESNRTFFLSLVGMSPEETHTILKKVQESDFRGLTELNLSCPNVPGKPQIAYDFETTDRILAEVFAYFTKPLGIKLPPYFDIVHFDQAAAIFNKYPLKFVNCVNSSGNGLYIEDESVVIRPKNGFGGIGGEYIKPTALANVHAFYQRLNPQIQIIGTGGVLTGRDAFEHILCGASMVQVGTTLHKEGVSAFDRITNELKAIMVEKGYESLEDFRGKLRYID
Complex: W7F_B_17(3W7E) / Model_87(3W7E/B) = [6.9]	Download	896.66	15.57	MVSTKTQIAGFEFDNCLMNAAGVACMTIEELEEVKNSAAGTFVTKTATLDFRQGNPEPRYQDVPLGSINSMGLPNNGLDYYLDYLLDLQEKESNRTFFLSLVGMSPEETHTILKKVQESDFRGLTELNLSCPNVPGKPQIAYDFETTDRILAEVFAYFTKPLGIKLPPYFDIVHFDQAAAIFNKYPLKFVNCVNSSGNGLYIEDESVVIRPKNGFGGIGGEYIKPTALANVHAFYQRLNPQIQIIGTGGVLTGRDAFEHILCGASMVQVGTTLHKEGVSAFDRITNELKAIMVEKGYESLEDFRGKLRYID
Complex: W86_B_(3W86) / Model_57(3W86/B) = [6.4]	Download	1066.00	17.04	MVSTKTQIAGFEFDNCLMNAAGVACMTIEELEEVKNSAAGTFVTKTATLDFRQGNPEPRYQDVPLGSINSMGLPNNGLDYYLDYLLDLQEKESNRTFFLSLVGMSPEETHTILKKVQESDFRGLTELNLSCPNVPGKPQIAYDFETTDRILAEVFAYFTKPLGIKLPPYFDIVHFDQAAAIFNKYPLKFVNCVNSSGNGLYIEDESVVIRPKNGFGGIGGEYIKPTALANVHAFYQRLNPQIQIIGTGGVLTGRDAFEHILCGASMVQVGTTLHKEGVSAFDRITNELKAIMVEKGYESLEDFRGKLRYID
Consensus [pKd Mean = 6.98]	-	1054 (s=114)	16 (s=2)	MVSTKTQIAGFEFDNCLMNAAGVACMTIEELEEVKNSAAGTFVTKTATLDFRQGNPEPRYQDVPLGSINSMGLPNNGLDYYLDYLLDLQEKESNRTFFLSLVGMSPEETHTILKKVQESDFRGLTELNLSCPNVPGKPQIAYDFETTDRILAEVFAYFTKPLGIKLPPYFDIVHFDQAAAIFNKYPLKFVNCVNSSGNGLYIEDESVVIRPKNGFGGIGGEYIKPTALANVHAFYQRLNPQIQIIGTGGVLTGRDAFEHILCGASMVQVGTTLHKEGVSAFDRITNELKAIMVEKGYESLEDFRGKLRYID

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	23	CG2	2	9	2[O],
MET	26	SD	4	9	4[O],
MET	26	CE	7	9	6[O], 1[C],
LYS	45	NZ	132	9	16[N], 31[O], 85[C],
LYS	45	CG	34	9	7[O], 27[C],
LYS	45	CE	113	9	16[N], 23[O], 74[C],
LYS	45	CD	80	9	8[N], 23[O], 49[C],
THR	46	OG1	105	9	15[O], 16[N], 74[C],
THR	46	CG2	92	9	15[O], 8[N], 69[C],
THR	48	CG2	37	9	36[C], 1[O],
THR	48	OG1	9	9	8[C], 1[O],
ARG	52	CD	46	9	41[C], 5[O],
ARG	52	CG	23	9	2[O], 21[C],
ARG	52	NE	75	9	15[O], 1[N], 59[C],
ARG	52	CZ	72	9	56[C], 1[N], 15[O],
ASN	55	CG	82	9	1[N], 26[O], 55[C],
ASN	55	ND2	96	9	68[C], 27[O], 1[N],
ASN	55	OD1	71	9	49[C], 21[O], 1[N],
PRO	56	CD	10	9	5[O], 5[C],
PRO	56	CG	1	9	1[C],
ARG	59	CZ	1	9	1[O],
ARG	59	NE	1	9	1[O],
ARG	59	CD	10	9	10[O],
ARG	59	CG	7	9	7[O],
TYR	60	CD1	1	9	1[O],
SER	67	OG	8	9	8[O],
ASN	69	CG	110	9	16[N], 32[O], 62[C],
ASN	69	OD1	143	9	17[N], 36[O], 90[C],
ASN	69	ND2	104	9	32[O], 16[N], 56[C],
SER	70	OG	99	9	63[C], 9[N], 27[O],
MET	71	CE	37	9	14[O], 8[N], 15[C],
MET	71	SD	57	9	8[N], 22[O], 27[C],
MET	71	CG	107	9	66[C], 25[O], 16[N],
LEU	73	CD2	141	9	1[N], 28[O], 112[C],
LEU	73	CD1	144	9	15[N], 24[O], 105[C],
LEU	73	CG	145	9	25[O], 8[N], 112[C],
PRO	74	CG	39	9	25[C], 14[O],
PRO	74	CD	109	9	17[O], 9[N], 83[C],
ASN	75	OD1	5	9	4[C], 1[O],
ASN	75	ND2	17	9	7[O], 10[C],
ASN	75	CG	6	9	1[O], 5[C],
TYR	81	CE2	1	9	1[C],
SER	100	OG	31	9	9[O], 22[C],
LEU	101	CD2	1	9	1[C],
VAL	102	CG2	95	9	73[C], 15[O], 7[N],
VAL	102	CG1	110	9	89[C], 7[N], 14[O],
MET	104	CG	49	9	4[O], 45[C],
MET	104	SD	57	9	51[C], 5[O], 1[N],
MET	104	CE	62	9	8[O], 1[N], 53[C],
GLU	108	OE2	2	9	2[C],
GLU	108	CD	1	9	1[C],
GLU	108	OE1	3	9	3[C],
ILE	112	CD1	1	9	1[C],
ASN	128	OD1	100	9	12[O], 16[N], 72[C],
ASN	128	CG	102	9	16[N], 10[O], 76[C],
ASN	128	ND2	141	9	93[C], 16[N], 32[O],
SER	130	OG	98	9	18[O], 13[N], 67[C],
CYS	131	SG	72	9	62[C], 2[N], 8[O],
PRO	132	CG	114	9	3[N], 20[O], 91[C],
PRO	132	CD	134	9	3[N], 25[O], 106[C],
ASN	133	OD1	10	9	5[C], 3[O], 2[N],
ASN	133	ND2	11	9	3[O], 2[N], 6[C],
ASN	133	CG	12	9	6[C], 2[N], 4[O],
VAL	134	CG1	2	9	2[C],
VAL	134	CG2	12	9	9[C], 3[O],
PRO	135	CD	3	9	1[O], 2[C],
PRO	135	CG	8	9	1[O], 7[C],
GLN	139	NE2	28	9	11[O], 1[N], 16[C],
GLN	139	CD	18	9	12[C], 6[O],
GLN	139	OE1	19	9	7[O], 12[C],
GLN	139	CG	11	9	4[O], 7[C],
ILE	140	CD1	1	9	1[C],
TYR	142	CD1	1	9	1[O],
TYR	142	CE1	3	9	1[O], 2[C],
TYR	142	CZ	4	9	2[O], 2[C],
TYR	142	CE2	4	9	2[O], 2[C],
TYR	142	CG	1	9	1[O],
TYR	142	CD2	3	9	2[C], 1[O],
LYS	165	CG	25	9	9[C], 8[O], 8[N],
LYS	165	CE	41	9	17[C], 8[N], 16[O],
LYS	165	NZ	57	9	13[N], 16[O], 28[C],
LYS	165	CD	24	9	8[O], 8[N], 8[C],
PRO	167	CG	5	9	2[O], 3[C],
PRO	167	CD	4	9	3[C], 1[O],
PRO	168	CG	4	9	2[O], 2[C],
PRO	168	CD	5	9	2[O], 3[C],
PHE	170	CZ	1	9	1[O],
PHE	170	CE2	1	9	1[O],
VAL	193	CG2	2	9	1[C], 1[O],
ASN	194	CG	104	9	68[C], 16[N], 20[O],
ASN	194	ND2	111	9	75[C], 16[N], 20[O],
ASN	194	OD1	120	9	71[C], 33[O], 16[N],
SER	195	OG	107	9	64[C], 27[O], 16[N],
SER	196	OG	3	9	2[O], 1[C],
ASN	198	CG	13	9	5[O], 8[C],
ASN	198	OD1	16	9	5[O], 11[C],
ASN	198	ND2	14	9	5[O], 9[C],
PRO	211	CD	4	9	2[O], 2[C],
PRO	211	CG	16	9	1[N], 7[O], 8[C],
LYS	212	NZ	55	9	1[N], 15[O], 39[C],
LYS	212	CD	56	9	1[N], 16[O], 39[C],
LYS	212	CG	41	9	1[N], 11[O], 29[C],
LYS	212	CE	42	9	28[C], 13[O], 1[N],
ILE	218	CG1	1	9	1[O],
Total = 104


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