Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: CTP_B_6(3IEW) / Model_98(3IEW/A) = [4.3]	Download	1066.02	20.74	MVAQIRIGQGMDVHAFEEGKFVTLAGVQIPHTHGLKAHSDGDVVLHALCDALLGALALGDIGQHFPDTDPEFKGADSRVLLKHVYQLILDRGYHLNNADITVACERPKLAKYNLEMRQSIADVLNVDLNQISIKATTTEKLGFTGRQEGILATATVLISH
Complex: 1AA_C_15(2AMT) / Model_62(2AMT/C) = [4.0]	Download	1502.40	14.29	MVAQIRIGQGMDVHAFEEGKFVTLAGVQIPHTHGLKAHSDGDVVLHALCDALLGALALGDIGQHFPDTDPEFKGADSRVLLKHVYQLILDRGYHLNNADITVACERPKLAKYNLEMRQSIADVLNVDLNQISIKATTTEKLGFTGRQEGILATATVLISH
Complex: AO9_A_9(3Q8H) / Model_72(3Q8H/C) = [3.7]	Download	727.85	12.00	MVAQIRIGQGMDVHAFEEGKFVTLAGVQIPHTHGLKAHSDGDVVLHALCDALLGALALGDIGQHFPDTDPEFKGADSRVLLKHVYQLILDRGYHLNNADITVACERPKLAKYNLEMRQSIADVLNVDLNQISIKATTTEKLGFTGRQEGILATATVLISH
Complex: CDP_A_4(1U3L) / Model_20(1U3L/A) = [3.6]	Download	1175.20	10.88	MVAQIRIGQGMDVHAFEEGKFVTLAGVQIPHTHGLKAHSDGDVVLHALCDALLGALALGDIGQHFPDTDPEFKGADSRVLLKHVYQLILDRGYHLNNADITVACERPKLAKYNLEMRQSIADVLNVDLNQISIKATTTEKLGFTGRQEGILATATVLISH
Complex: C_A_3(1W55) / Model_147(1W55/A) = [3.5]	Download	-	-	MVAQIRIGQGMDVHAFEEGKFVTLAGVQIPHTHGLKAHSDGDVVLHALCDALLGALALGDIGQHFPDTDPEFKGADSRVLLKHVYQLILDRGYHLNNADITVACERPKLAKYNLEMRQSIADVLNVDLNQISIKATTTEKLGFTGRQEGILATATVLISH
Consensus [pKd Mean = 3.82]	-	1117 (s=276)	14 (s=3)	MVAQIRIGQGMDVHAFEEGKFVTLAGVQIPHTHGLKAHSDGDVVLHALCDALLGALALGDIGQHFPDTDPEFKGADSRVLLKHVYQLILDRGYHLNNADITVACERPKLAKYNLEMRQSIADVLNVDLNQISIKATTTEKLGFTGRQEGILATATVLISH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	12	CA	4	7	2[O], 1[N], 1[C],
ASP	12	CB	7	7	2[C], 1[N], 4[O],
ASP	12	OD2	32	7	4[C], 2[N], 7[P], 19[O],
ASP	12	CG	23	7	2[N], 4[P], 12[O], 5[C],
ASP	12	OD1	38	7	7[C], 22[O], 7[P], 2[N],
ASP	12	C	1	7	1[C],
VAL	13	CA	1	7	1[C],
VAL	13	N	5	7	1[N], 2[O], 2[C],
VAL	13	O	18	7	12[O], 1[N], 3[P], 2[C],
VAL	13	C	3	7	1[O], 1[N], 1[C],
HIS	14	CE1	42	7	24[O], 7[P], 2[N], 9[C],
HIS	14	CG	14	7	9[O], 1[N], 1[P], 3[C],
HIS	14	NE2	35	7	2[N], 5[P], 21[O], 7[C],
HIS	14	CD2	21	7	5[P], 1[N], 10[O], 5[C],
HIS	14	ND1	23	7	5[C], 12[O], 1[N], 5[P],
LYS	36	C	1	7	1[O],
LYS	36	O	2	7	2[O],
ALA	37	CA	9	7	3[C], 1[P], 5[O],
ALA	37	O	4	7	1[C], 3[O],
ALA	37	C	9	7	3[C], 5[O], 1[P],
ALA	37	CB	18	7	4[C], 11[O], 2[P], 1[N],
ALA	37	N	3	7	3[O],
HIS	38	NE2	25	7	1[S], 12[C], 4[N], 1[P], 7[O],
HIS	38	CE1	18	7	1[S], 7[C], 1[P], 4[N], 5[O],
HIS	38	C	24	7	12[C], 1[S], 7[O], 1[P], 3[N],
HIS	38	CG	27	7	1[S], 12[C], 4[N], 1[P], 9[O],
HIS	38	N	18	7	8[O], 2[N], 1[P], 6[C], 1[S],
HIS	38	CB	28	7	3[N], 1[P], 10[O], 1[S], 13[C],
HIS	38	CA	23	7	1[S], 11[C], 3[N], 1[P], 7[O],
HIS	38	CD2	29	7	7[O], 4[N], 1[P], 16[C], 1[S],
HIS	38	ND1	18	7	4[O], 4[N], 9[C], 1[S],
HIS	38	O	17	7	1[S], 10[C], 2[N], 4[O],
SER	39	CB	20	7	12[C], 1[S], 6[O], 1[P],
SER	39	OG	23	7	11[O], 2[P], 9[C], 1[S],
SER	39	CA	19	7	1[S], 9[C], 1[P], 1[N], 7[O],
SER	39	C	5	7	5[O],
SER	39	N	23	7	1[N], 1[P], 7[O], 1[S], 13[C],
SER	39	O	3	7	3[O],
GLY	41	C	1	7	1[O],
GLY	41	CA	3	7	1[P], 2[O],
GLY	41	N	1	7	1[O],
GLY	41	O	1	7	1[O],
ASP	42	N	1	7	1[O],
HIS	46	CG	27	7	1[S], 9[C], 2[N], 5[P], 10[O],
HIS	46	CA	2	7	2[O],
HIS	46	ND1	41	7	5[P], 3[N], 20[O], 1[S], 12[C],
HIS	46	CE1	38	7	16[O], 5[P], 3[N], 13[C], 1[S],
HIS	46	CB	16	7	4[C], 4[P], 2[N], 6[O],
HIS	46	NE2	30	7	12[O], 3[N], 3[P], 11[C], 1[S],
HIS	46	CD2	16	7	5[C], 1[S], 8[O], 2[N],
ASP	50	CG	4	7	4[O],
ASP	50	OD1	5	7	5[O],
ASP	50	OD2	6	7	1[C], 5[O],
ASP	60	OD2	59	7	22[O], 7[N], 30[C],
ASP	60	CG	44	7	29[C], 15[O],
ASP	60	N	4	7	4[O],
ASP	60	CA	12	7	12[O],
ASP	60	O	12	7	12[O],
ASP	60	C	13	7	1[C], 12[O],
ASP	60	OD1	56	7	22[O], 1[N], 33[C],
ASP	60	CB	28	7	14[O], 14[C],
ILE	61	CD1	23	7	13[C], 1[S], 7[O], 2[N],
ILE	61	CG1	22	7	2[N], 6[O], 1[S], 13[C],
ILE	61	O	36	7	15[C], 1[S], 15[O], 3[N], 2[P],
ILE	61	CB	23	7	1[S], 11[C], 2[N], 9[O],
ILE	61	N	19	7	13[O], 6[C],
ILE	61	CA	20	7	9[C], 2[N], 9[O],
ILE	61	C	46	7	16[O], 3[N], 26[C], 1[S],
ILE	61	CG2	60	7	23[O], 4[P], 3[N], 29[C], 1[S],
GLY	62	C	61	7	23[O], 2[N], 36[C],
GLY	62	CA	78	7	4[N], 29[O], 45[C],
GLY	62	N	66	7	39[C], 24[O], 3[N],
GLY	62	O	45	7	26[C], 18[O], 1[N],
GLN	63	NE2	10	7	8[O], 2[C],
GLN	63	CB	8	7	8[O],
GLN	63	CD	8	7	8[O],
GLN	63	C	1	7	1[O],
GLN	63	N	37	7	16[O], 21[C],
GLN	63	CG	16	7	7[C], 9[O],
GLN	63	CA	10	7	1[C], 9[O],
PHE	65	CA	8	7	5[C], 1[N], 2[O],
PHE	65	CG	6	7	4[C], 1[S], 1[O],
PHE	65	N	3	7	1[O], 2[C],
PHE	65	C	13	7	9[C], 1[N], 3[O],
PHE	65	CB	13	7	2[O], 1[N], 9[C], 1[S],
PHE	65	O	22	7	2[N], 5[O], 1[S], 14[C],
PHE	65	CD2	6	7	3[C], 1[S], 1[O], 1[N],
PRO	66	C	8	7	6[C], 2[O],
PRO	66	O	9	7	7[C], 2[O],
PRO	66	N	7	7	3[O], 4[C],
PRO	66	CA	6	7	4[C], 2[O],
ASP	67	N	15	7	5[O], 1[N], 9[C],
ASP	67	OD1	46	7	1[N], 4[P], 22[O], 19[C],
ASP	67	CG	43	7	6[P], 1[N], 22[O], 14[C],
ASP	67	O	7	7	2[O], 1[N], 4[C],
ASP	67	C	8	7	5[C], 2[O], 1[N],
ASP	67	OD2	41	7	11[C], 22[O], 1[N], 7[P],
ASP	67	CA	18	7	1[N], 6[O], 11[C],
ASP	67	CB	32	7	11[C], 3[P], 1[N], 17[O],
THR	68	N	1	7	1[C],
ASP	69	O	3	7	1[O], 2[C],
PHE	72	O	7	7	2[O], 5[C],
PHE	72	N	1	7	1[O],
PHE	72	CA	2	7	1[O], 1[C],
PHE	72	CD2	2	7	1[C], 1[O],
PHE	72	CG	3	7	2[C], 1[O],
PHE	72	C	4	7	3[C], 1[O],
PHE	72	CE1	2	7	1[C], 1[O],
PHE	72	CE2	1	7	1[O],
PHE	72	CB	6	7	4[C], 2[O],
PHE	72	CD1	3	7	1[O], 2[C],
LYS	73	N	3	7	1[O], 2[C],
LYS	73	CA	3	7	1[O], 2[C],
GLY	74	N	1	7	1[C],
ALA	75	O	1	7	1[C],
ALA	75	CB	1	7	1[O],
SER	77	OG	2	7	1[C], 1[S],
LEU	80	CD2	6	7	1[O], 1[S], 4[C],
LEU	80	CD1	15	7	10[C], 1[S], 3[O], 1[N],
LEU	80	CG	6	7	1[O], 1[S], 4[C],
LEU	80	CB	2	7	1[C], 1[S],
Total = 121


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