Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ACO_B_2(1B87) / Model_2(1B87/A) = [11.1]	Download	1812.93	21.53	MIISEFDRNNPVLKDQLSDLLRLTWPEEYGDSSAEEVEEMMNPERIAVAAVDQDELVGFIGAIPQYGITGWELHPLVVESSRRKNQIGTRLVNYLEKEVASRGGITIYLGTDDLDHGTTLSQTDLYEHTFDKVASIQNLREHPYEFYEKLGYKIVGVLPNANGWDKPDIWMAKTIIPRPNSQ
Complex: COA_M_13(1N71) / Model_26(1N71/D) = [9.5]	Download	1847.14	24.93	MIISEFDRNNPVLKDQLSDLLRLTWPEEYGDSSAEEVEEMMNPERIAVAAVDQDELVGFIGAIPQYGITGWELHPLVVESSRRKNQIGTRLVNYLEKEVASRGGITIYLGTDDLDHGTTLSQTDLYEHTFDKVASIQNLREHPYEFYEKLGYKIVGVLPNANGWDKPDIWMAKTIIPRPNSQ
Consensus [pKd Mean = 10.30]	-	1830 (s=17)	23 (s=1)	MIISEFDRNNPVLKDQLSDLLRLTWPEEYGDSSAEEVEEMMNPERIAVAAVDQDELVGFIGAIPQYGITGWELHPLVVESSRRKNQIGTRLVNYLEKEVASRGGITIYLGTDDLDHGTTLSQTDLYEHTFDKVASIQNLREHPYEFYEKLGYKIVGVLPNANGWDKPDIWMAKTIIPRPNSQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	20	CG	1	2	1[O],
LEU	20	CD2	1	2	1[O],
LEU	20	CD1	2	2	2[O],
LEU	21	CD2	1	2	1[O],
THR	24	OG1	13	2	3[O], 7[C], 3[N],
THR	24	CG2	18	2	4[N], 4[O], 10[C],
TRP	25	CD2	19	2	3[N], 1[S], 11[C], 4[O],
TRP	25	CZ2	30	2	19[C], 5[O], 4[N], 2[S],
TRP	25	CZ3	24	2	2[S], 4[N], 5[O], 13[C],
TRP	25	CE3	18	2	10[C], 5[O], 2[N], 1[S],
TRP	25	CG	15	2	9[C], 3[O], 2[N], 1[S],
TRP	25	CE2	24	2	13[C], 5[O], 4[N], 2[S],
TRP	25	NE1	22	2	4[N], 2[S], 12[C], 4[O],
TRP	25	CD1	15	2	2[N], 1[S], 9[C], 3[O],
GLU	28	OE2	2	2	1[O], 1[C],
GLU	28	OE1	2	2	1[O], 1[C],
GLU	28	CD	1	2	1[O],
TYR	29	CE2	1	2	1[O],
TYR	29	CZ	1	2	1[O],
ILE	60	CD1	2	2	2[C],
GLU	72	OE2	2	2	1[C], 1[O],
LEU	73	CD1	7	2	2[S], 4[C], 1[O],
LEU	73	CG	7	2	2[S], 1[O], 4[C],
LEU	73	CD2	7	2	1[N], 2[S], 4[C],
HIS	74	CD2	6	2	1[O], 3[C], 2[S],
HIS	74	CG	5	2	1[O], 2[C], 2[S],
HIS	74	NE2	4	2	2[S], 1[O], 1[C],
HIS	74	ND1	2	2	1[O], 1[C],
HIS	74	CE1	2	2	1[O], 1[C],
PRO	75	CG	2	2	1[C], 1[O],
PRO	75	CD	2	2	1[C], 1[O],
LEU	76	CD2	46	2	15[O], 23[C], 2[P], 2[S], 4[N],
LEU	76	CD1	35	2	6[O], 22[C], 2[P], 1[S], 4[N],
LEU	76	CG	43	2	2[P], 23[C], 12[O], 4[N], 2[S],
VAL	77	CG1	14	2	9[C], 3[O], 2[N],
VAL	77	CG2	24	2	5[O], 15[C], 4[N],
VAL	78	CG1	37	2	15[C], 4[P], 16[O], 2[N],
VAL	78	CG2	41	2	4[N], 16[O], 17[C], 4[P],
ARG	83	CD	41	2	7[N], 2[P], 19[C], 13[O],
ARG	83	CZ	33	2	18[C], 1[P], 10[O], 4[N],
ARG	83	CG	41	2	14[O], 19[C], 4[P], 4[N],
ARG	83	NE	37	2	4[N], 13[O], 18[C], 2[P],
LYS	84	CE	67	2	21[O], 4[P], 30[C], 12[N],
LYS	84	CD	70	2	11[N], 30[C], 5[P], 24[O],
LYS	84	NZ	65	2	29[C], 4[P], 20[O], 12[N],
LYS	84	CG	56	2	21[O], 4[P], 23[C], 8[N],
ASN	85	OD1	4	2	4[O],
ASN	85	CG	6	2	2[P], 4[O],
ASN	85	ND2	4	2	4[O],
GLN	86	OE1	23	2	6[C], 4[P], 13[O],
GLN	86	CD	31	2	18[O], 8[C], 5[P],
GLN	86	CG	32	2	18[O], 6[P], 8[C],
GLN	86	NE2	33	2	18[O], 9[C], 5[P], 1[N],
ILE	87	CG2	20	2	13[O], 3[C], 4[P],
ILE	87	CD1	10	2	8[O], 2[P],
ILE	87	CG1	16	2	12[O], 4[P],
THR	89	CG2	22	2	14[O], 2[P], 6[C],
THR	89	OG1	47	2	3[N], 24[O], 6[P], 14[C],
ARG	90	NE	2	2	2[O],
ARG	90	CD	2	2	2[O],
ARG	90	CG	5	2	4[O], 1[P],
LEU	91	CG	5	2	4[O], 1[C],
LEU	91	CD1	10	2	6[O], 2[C], 2[P],
VAL	92	CG2	11	2	5[O], 6[C],
ASN	93	ND2	2	2	2[O],
LEU	109	CD2	6	2	4[C], 2[S],
LEU	109	CD1	9	2	1[O], 5[C], 1[N], 2[S],
LEU	109	CG	7	2	2[S], 1[O], 4[C],
THR	111	CG2	9	2	1[N], 2[S], 1[O], 5[C],
THR	111	OG1	16	2	2[S], 2[N], 3[O], 9[C],
ASP	112	OD2	1	2	1[S],
ASP	112	OD1	5	2	2[S], 1[O], 2[C],
ASP	112	CG	1	2	1[S],
ASN	138	ND2	20	2	10[C], 10[N],
ASN	138	CG	14	2	6[N], 8[C],
ASN	138	OD1	14	2	8[C], 6[N],
GLU	141	OE1	24	2	2[O], 12[C], 10[N],
GLU	141	CG	28	2	3[O], 15[C], 10[N],
GLU	141	OE2	37	2	10[N], 11[O], 16[C],
GLU	141	CD	29	2	10[N], 14[C], 5[O],
HIS	142	ND1	5	2	4[N], 1[O],
HIS	142	CG	9	2	1[O], 4[C], 4[N],
HIS	142	CE1	4	2	2[C], 1[O], 1[S],
HIS	142	CD2	12	2	4[N], 1[S], 6[C], 1[O],
HIS	142	NE2	9	2	2[S], 2[N], 1[O], 4[C],
PRO	143	CG	50	2	2[S], 11[N], 6[O], 31[C],
PRO	143	CD	49	2	2[S], 12[N], 4[O], 31[C],
TYR	144	CD1	10	2	6[N], 4[C],
TYR	144	CG	5	2	2[N], 3[C],
TYR	144	CD2	2	2	1[C], 1[N],
TYR	144	CZ	4	2	2[C], 2[N],
TYR	144	CE1	7	2	3[N], 4[C],
TYR	144	CE2	1	2	1[C],
GLU	145	CD	34	2	10[N], 16[C], 8[O],
GLU	145	OE2	33	2	8[O], 2[P], 15[C], 8[N],
GLU	145	OE1	28	2	10[N], 5[O], 13[C],
GLU	145	CG	33	2	7[O], 16[C], 10[N],
PHE	146	CE1	66	2	30[C], 4[P], 24[O], 8[N],
PHE	146	CZ	61	2	20[O], 4[P], 31[C], 6[N],
PHE	146	CD2	79	2	22[O], 38[C], 4[P], 1[S], 14[N],
PHE	146	CD1	73	2	11[N], 32[C], 6[P], 24[O],
PHE	146	CG	76	2	35[C], 4[P], 23[O], 14[N],
PHE	146	CE2	66	2	9[N], 1[S], 4[P], 32[C], 20[O],
TYR	147	CE2	24	2	2[S], 3[N], 3[O], 16[C],
TYR	147	CD2	19	2	2[S], 2[N], 1[O], 14[C],
TYR	147	CD1	16	2	13[C], 1[N], 2[S],
TYR	147	CG	15	2	12[C], 1[N], 2[S],
TYR	147	CZ	28	2	3[N], 2[S], 18[C], 5[O],
TYR	147	CE1	19	2	14[C], 1[O], 2[S], 2[N],
LYS	149	CG	39	2	5[N], 18[C], 2[P], 14[O],
LYS	149	CE	42	2	14[O], 2[P], 19[C], 7[N],
LYS	149	CD	43	2	8[N], 14[O], 2[P], 19[C],
LYS	149	NZ	36	2	13[O], 2[P], 16[C], 5[N],
LEU	150	CD1	18	2	10[O], 2[P], 6[C],
LEU	150	CD2	22	2	12[O], 2[P], 8[C],
LEU	150	CG	18	2	8[O], 2[P], 8[C],
ASP	168	OD1	1	2	1[S],
ASP	168	OD2	1	2	1[S],
ASP	168	CG	1	2	1[S],
Total = 119


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