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: ADP_A_4(1IN7) / Model_8(1IN7/A) = [8.6]	Download	847.32	20.62	MTDEYLLSPESGENELSLEKSLRPQLLSQYIGQRKVKQELQIYIEAARNREEPLDHVLLYGPPGLGKTTMAMVIANEMTVNIRTTSGPAIERPGDLVAILNELEAGDVLFIDEIHRLPRVVEEMLYSAMEDFYVDIMVGQGPTAHPVHFPLPPFTLIGATTRAGMLSAPLRDRFGIISHMEYYDEQDLQEIVLRSSDIFQTEIIEEGALEIARRSRGTPRIANRLLKRVRDFAQVQGDGKIDRPIADQALTLLQVDQAGLDYVDQKLLRTMIELYGGGPVGLSTLSVNIGEERETVEDMYEPYLIQKGFLKRTPRGRIATAYAYEHFGYDYHI
Complex: ATP_A_5(1J7K) / Model_9(1J7K/A) = [8.5]	Download	912.16	20.29	MTDEYLLSPESGENELSLEKSLRPQLLSQYIGQRKVKQELQIYIEAARNREEPLDHVLLYGPPGLGKTTMAMVIANEMTVNIRTTSGPAIERPGDLVAILNELEAGDVLFIDEIHRLPRVVEEMLYSAMEDFYVDIMVGQGPTAHPVHFPLPPFTLIGATTRAGMLSAPLRDRFGIISHMEYYDEQDLQEIVLRSSDIFQTEIIEEGALEIARRSRGTPRIANRLLKRVRDFAQVQGDGKIDRPIADQALTLLQVDQAGLDYVDQKLLRTMIELYGGGPVGLSTLSVNIGEERETVEDMYEPYLIQKGFLKRTPRGRIATAYAYEHFGYDYHI
Complex: ANP_C_3(1IXS) / Model_137(1IXS/B) = [6.0]	Download	1324.65	25.54	MTDEYLLSPESGENELSLEKSLRPQLLSQYIGQRKVKQELQIYIEAARNREEPLDHVLLYGPPGLGKTTMAMVIANEMTVNIRTTSGPAIERPGDLVAILNELEAGDVLFIDEIHRLPRVVEEMLYSAMEDFYVDIMVGQGPTAHPVHFPLPPFTLIGATTRAGMLSAPLRDRFGIISHMEYYDEQDLQEIVLRSSDIFQTEIIEEGALEIARRSRGTPRIANRLLKRVRDFAQVQGDGKIDRPIADQALTLLQVDQAGLDYVDQKLLRTMIELYGGGPVGLSTLSVNIGEERETVEDMYEPYLIQKGFLKRTPRGRIATAYAYEHFGYDYHI
Consensus [pKd Mean = 7.70]	-	1028 (s=211)	22 (s=2)	MTDEYLLSPESGENELSLEKSLRPQLLSQYIGQRKVKQELQIYIEAARNREEPLDHVLLYGPPGLGKTTMAMVIANEMTVNIRTTSGPAIERPGDLVAILNELEAGDVLFIDEIHRLPRVVEEMLYSAMEDFYVDIMVGQGPTAHPVHFPLPPFTLIGATTRAGMLSAPLRDRFGIISHMEYYDEQDLQEIVLRSSDIFQTEIIEEGALEIARRSRGTPRIANRLLKRVRDFAQVQGDGKIDRPIADQALTLLQVDQAGLDYVDQKLLRTMIELYGGGPVGLSTLSVNIGEERETVEDMYEPYLIQKGFLKRTPRGRIATAYAYEHFGYDYHI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	22	CD2	6	3	1[C], 2[O], 3[N],
LEU	22	CD1	9	3	3[N], 2[O], 4[C],
LEU	22	CG	9	3	4[C], 2[O], 3[N],
ARG	23	CG	55	3	18[O], 8[N], 3[P], 26[C],
ARG	23	CZ	47	3	3[N], 25[O], 6[P], 13[C],
ARG	23	CD	52	3	4[P], 21[C], 6[N], 21[O],
ARG	23	NE	60	3	21[C], 7[P], 8[N], 24[O],
PRO	24	CD	61	3	29[C], 2[P], 15[O], 15[N],
PRO	24	CG	55	3	15[N], 12[O], 28[C],
GLN	29	CD	2	3	1[N], 1[C],
GLN	29	CG	3	3	2[N], 1[C],
GLN	29	OE1	4	3	2[C], 2[N],
TYR	30	CE2	33	3	3[O], 12[N], 18[C],
TYR	30	CE1	53	3	11[O], 15[N], 1[P], 26[C],
TYR	30	CD2	33	3	17[C], 2[O], 14[N],
TYR	30	CD1	46	3	24[C], 7[O], 15[N],
TYR	30	CZ	41	3	14[N], 6[O], 21[C],
TYR	30	CG	37	3	3[O], 15[N], 19[C],
ILE	31	CG2	30	3	13[N], 1[O], 16[C],
ILE	31	CG1	30	3	1[O], 13[N], 16[C],
ILE	31	CD1	31	3	17[C], 1[O], 13[N],
GLN	33	OE1	2	3	2[N],
GLN	33	CD	10	3	4[C], 2[O], 4[N],
GLN	33	NE2	15	3	3[O], 5[N], 7[C],
GLN	33	CG	21	3	8[N], 3[O], 10[C],
LYS	37	CG	2	3	2[N],
LYS	37	CE	4	3	1[C], 3[N],
LYS	37	CD	4	3	3[N], 1[C],
LYS	37	NZ	5	3	4[N], 1[C],
LEU	59	CD1	6	3	6[O],
LEU	59	CG	1	3	1[O],
PRO	62	CG	1	3	1[O],
PRO	62	CD	2	3	2[O],
PRO	63	CD	8	3	6[O], 2[P],
PRO	63	CG	10	3	8[O], 2[P],
LEU	65	CG	24	3	4[C], 4[P], 1[N], 15[O],
LEU	65	CD1	9	3	2[P], 7[O],
LEU	65	CD2	20	3	2[P], 6[C], 2[N], 10[O],
LYS	67	CD	21	3	15[O], 1[N], 5[P],
LYS	67	CG	26	3	6[P], 19[O], 1[N],
LYS	67	CE	20	3	15[O], 5[P],
LYS	67	NZ	21	3	16[O], 5[P],
THR	68	CG2	38	3	1[N], 24[O], 5[C], 8[P],
THR	68	OG1	35	3	1[N], 24[O], 8[P], 2[C],
THR	69	OG1	88	3	15[N], 35[O], 8[P], 30[C],
THR	69	CG2	78	3	5[P], 30[C], 16[N], 27[O],
MET	70	CE	2	3	1[N], 1[C],
MET	70	SD	10	3	4[C], 4[N], 2[O],
MET	70	CG	15	3	6[C], 4[N], 5[O],
MET	72	SD	5	3	5[O],
MET	72	CG	5	3	1[P], 4[O],
VAL	73	CG2	7	3	3[N], 4[C],
THR	84	CG2	3	3	1[N], 2[O],
PHE	110	CD1	6	3	1[P], 4[O], 1[N],
PHE	110	CZ	24	3	6[P], 1[N], 17[O],
PHE	110	CE1	12	3	4[P], 1[N], 7[O],
PHE	110	CD2	5	3	1[P], 4[O],
PHE	110	CG	2	3	2[O],
PHE	110	CE2	14	3	9[O], 1[N], 4[P],
ASP	112	OD1	18	3	4[P], 13[O], 1[N],
ASP	112	CG	14	3	3[P], 10[O], 1[N],
ASP	112	OD2	17	3	1[N], 13[O], 3[P],
GLU	113	OE1	1	3	1[O],
THR	161	CG2	7	3	6[O], 1[P],
MET	180	CG	4	3	3[O], 1[P],
MET	180	SD	29	3	3[C], 5[P], 4[N], 17[O],
MET	180	CE	25	3	4[P], 3[C], 15[O], 3[N],
TYR	183	CE1	44	3	13[N], 11[O], 20[C],
TYR	183	CD1	26	3	3[O], 9[N], 14[C],
TYR	183	CZ	39	3	6[O], 13[N], 20[C],
TYR	183	CG	24	3	3[O], 8[N], 13[C],
TYR	183	CD2	30	3	3[O], 10[N], 17[C],
TYR	183	CE2	35	3	13[N], 3[O], 19[C],
ASP	187	OD2	1	3	1[N],
LEU	188	CD1	1	3	1[O],
LEU	188	CG	2	3	1[C], 1[O],
LEU	188	CD2	14	3	8[C], 4[N], 2[O],
GLU	190	CG	2	3	1[N], 1[C],
GLU	190	CD	1	3	1[N],
GLU	190	OE1	1	3	1[N],
ILE	191	CG1	44	3	15[N], 5[O], 24[C],
ILE	191	CD1	47	3	26[C], 15[N], 6[O],
ILE	191	CG2	54	3	10[O], 15[N], 29[C],
ARG	194	CZ	17	3	8[N], 1[O], 8[C],
ARG	194	CG	14	3	7[N], 7[C],
ARG	194	CD	14	3	8[C], 6[N],
ARG	194	NE	14	3	7[C], 7[N],
SER	195	OG	20	3	9[C], 5[O], 6[N],
ILE	198	CG1	3	3	1[C], 2[N],
ILE	198	CD1	5	3	3[N], 2[C],
THR	218	OG1	7	3	5[O], 1[P], 1[C],
THR	218	CG2	25	3	7[C], 3[P], 2[N], 13[O],
PRO	219	CD	55	3	3[P], 24[C], 10[N], 18[O],
PRO	219	CG	68	3	29[C], 6[P], 13[N], 20[O],
ARG	220	CZ	40	3	10[C], 6[P], 24[O],
ARG	220	CG	48	3	8[P], 13[C], 25[O], 2[N],
ARG	220	CD	50	3	2[N], 29[O], 8[P], 11[C],
ARG	220	NE	44	3	7[P], 10[C], 1[N], 26[O],
ASN	223	ND2	63	3	30[C], 2[P], 18[O], 13[N],
ASN	223	OD1	53	3	12[N], 11[O], 29[C], 1[P],
ASN	223	CG	59	3	29[C], 2[P], 17[O], 11[N],
ARG	224	NE	7	3	4[O], 2[C], 1[P],
ARG	224	CG	6	3	4[O], 2[C],
ARG	224	CZ	5	3	1[P], 2[C], 2[O],
ARG	224	CD	2	3	1[C], 1[O],
LYS	227	NZ	1	3	1[O],
LYS	227	CE	1	3	1[O],
Total = 107


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