Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: ATP_A_5(4USI) / Model_152(4USI/A) = [6.9]	Download	1400.40	15.00	MKLVTAIVKPFKLDDVREALSDIGVQGITVTEVKGFGRQKGHTELYRGAEYVVDFLPKVKIEIAISDEMVDAVIESITRVASTGKIGDGKIFLTNLEQVIRIRTGETGPDAV
Complex: ADP_A_7(4CNZ) / Model_7(4CNZ/A) = [5.9]	Download	804.42	16.78	MKLVTAIVKPFKLDDVREALSDIGVQGITVTEVKGFGRQKGHTELYRGAEYVVDFLPKVKIEIAISDEMVDAVIESITRVASTGKIGDGKIFLTNLEQVIRIRTGETGPDAV
Complex: AMP_C_9(4CO4) / Model_27(4CO4/C) = [4.0]	Download	978.44	25.50	MKLVTAIVKPFKLDDVREALSDIGVQGITVTEVKGFGRQKGHTELYRGAEYVVDFLPKVKIEIAISDEMVDAVIESITRVASTGKIGDGKIFLTNLEQVIRIRTGETGPDAV
Consensus [pKd Mean = 5.60]	-	1061 (s=250)	19 (s=4)	MKLVTAIVKPFKLDDVREALSDIGVQGITVTEVKGFGRQKGHTELYRGAEYVVDFLPKVKIEIAISDEMVDAVIESITRVASTGKIGDGKIFLTNLEQVIRIRTGETGPDAV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	7	CG2	31	3	10[O], 5[N], 16[C],
ILE	7	CB	26	3	15[C], 6[O], 5[N],
ILE	7	N	2	3	2[O],
ILE	7	CG1	22	3	12[C], 6[O], 4[N],
ILE	7	CA	7	3	3[O], 4[C],
ILE	7	CD1	15	3	7[C], 5[O], 3[N],
ILE	7	C	6	3	2[O], 4[C],
ILE	7	O	13	3	6[O], 7[C],
VAL	8	N	3	3	2[C], 1[O],
VAL	33	CG2	3	3	3[O],
VAL	33	CB	1	3	1[O],
LYS	34	O	8	3	6[O], 2[C],
LYS	34	C	9	3	6[O], 3[C],
LYS	34	CA	1	3	1[O],
LYS	34	N	1	3	1[O],
GLY	35	O	11	3	5[C], 6[O],
GLY	35	CA	19	3	7[O], 12[C],
GLY	35	C	16	3	10[C], 6[O],
GLY	35	N	12	3	6[C], 6[O],
PHE	36	C	36	3	15[C], 2[P], 5[N], 14[O],
PHE	36	CA	15	3	7[O], 1[N], 7[C],
PHE	36	O	42	3	8[N], 12[O], 20[C], 2[P],
PHE	36	N	21	3	2[N], 7[O], 12[C],
PHE	36	CB	6	3	2[O], 4[C],
GLY	37	N	32	3	14[C], 3[P], 2[N], 13[O],
GLY	37	CA	38	3	16[O], 4[N], 3[P], 15[C],
GLY	37	O	8	3	4[O], 1[N], 2[P], 1[C],
GLY	37	C	19	3	5[C], 3[P], 1[N], 10[O],
ARG	38	N	21	3	1[N], 13[O], 3[C], 4[P],
ARG	38	C	6	3	4[O], 2[P],
ARG	38	O	3	3	3[O],
ARG	38	NE	6	3	5[O], 1[P],
ARG	38	CA	9	3	7[O], 2[P],
ARG	38	CZ	2	3	1[P], 1[O],
ARG	38	CB	13	3	3[P], 10[O],
ARG	38	CG	11	3	9[O], 2[P],
ARG	38	CD	9	3	6[O], 3[P],
GLN	39	OE1	16	3	1[C], 4[P], 11[O],
GLN	39	CA	5	3	4[O], 1[P],
GLN	39	N	10	3	1[C], 2[P], 7[O],
GLN	39	O	1	3	1[O],
GLN	39	CB	8	3	1[P], 1[C], 6[O],
GLN	39	C	1	3	1[O],
GLN	39	CD	9	3	2[P], 7[O],
GLN	39	NE2	9	3	2[P], 7[O],
GLN	39	CG	5	3	4[O], 1[P],
LEU	56	CG	2	3	2[O],
LEU	56	CD1	2	3	2[O],
LEU	56	CA	1	3	1[O],
LEU	56	C	1	3	1[O],
LEU	56	O	4	3	4[O],
LEU	56	N	2	3	2[O],
LEU	56	CB	3	3	3[O],
LYS	58	CD	21	3	8[O], 13[C],
LYS	58	CG	23	3	9[O], 14[C],
LYS	58	CB	14	3	7[O], 7[C],
LYS	58	CE	29	3	1[P], 13[C], 15[O],
LYS	58	NZ	25	3	2[P], 11[C], 12[O],
LYS	85	O	7	3	2[P], 5[O],
LYS	85	C	4	3	1[P], 3[O],
ILE	86	C	18	3	13[O], 5[P],
ILE	86	O	9	3	7[O], 2[P],
ILE	86	CB	12	3	9[O], 3[P],
ILE	86	CG2	7	3	1[P], 6[O],
ILE	86	CA	15	3	3[P], 12[O],
ILE	86	CD1	12	3	2[P], 10[O],
ILE	86	N	6	3	1[P], 5[O],
ILE	86	CG1	15	3	12[O], 3[P],
GLY	87	N	28	3	2[C], 6[P], 20[O],
GLY	87	C	29	3	5[C], 5[P], 19[O],
GLY	87	O	29	3	8[C], 4[P], 17[O],
GLY	87	CA	32	3	20[O], 6[P], 6[C],
ASP	88	N	27	3	5[P], 5[C], 17[O],
ASP	88	CG	3	3	3[O],
ASP	88	O	10	3	5[O], 1[P], 4[C],
ASP	88	CA	12	3	3[P], 2[C], 7[O],
ASP	88	OD2	1	3	1[O],
ASP	88	CB	7	3	5[O], 2[P],
ASP	88	OD1	1	3	1[O],
ASP	88	C	19	3	11[O], 3[P], 5[C],
GLY	89	N	28	3	18[O], 4[P], 6[C],
GLY	89	C	31	3	2[N], 16[O], 9[C], 4[P],
GLY	89	CA	31	3	15[O], 1[N], 4[P], 11[C],
GLY	89	O	29	3	18[O], 5[P], 6[C],
LYS	90	O	1	3	1[O],
LYS	90	CA	16	3	2[N], 8[O], 5[C], 1[P],
LYS	90	C	1	3	1[O],
LYS	90	CD	41	3	16[C], 3[P], 13[N], 9[O],
LYS	90	CB	34	3	9[O], 7[N], 2[P], 16[C],
LYS	90	CE	47	3	15[O], 10[N], 5[P], 17[C],
LYS	90	N	27	3	2[P], 12[C], 10[O], 3[N],
LYS	90	NZ	49	3	5[P], 17[C], 18[O], 9[N],
LYS	90	CG	39	3	11[O], 9[N], 1[P], 18[C],
PHE	92	CD1	5	3	2[N], 3[C],
PHE	92	CZ	31	3	15[N], 1[O], 15[C],
PHE	92	CD2	11	3	6[N], 5[C],
PHE	92	CE2	28	3	1[O], 13[N], 14[C],
PHE	92	CE1	21	3	11[C], 10[N],
Total = 98


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