Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_A_7(4YMU) / Model_35(4YMU/A) = [5.8]	Download	1181.71	-2.72	MIDIQGLEKKFNDRAIFSGLNLKLEKGKVYALIGKSGSGKTTLLNILGKLEKIDGGRVLYQGKDLKTIPTREYFRDQMGYLFQNFGLLENQSIKENLDLGFVGQKISKVERLERQVGALEKVNLGYLDLEQKIYTLSGGEAQRVALAKTILKNPPLILADEPTAALDPENSEEVMNLLVDLKDENRIIIIATHNPLVWNKADEIIDMRKLAHV
Complex: ADP_A_3(1F3O) / Model_19(1F3O/A) = [3.8]	Download	719.80	-9.67	MIDIQGLEKKFNDRAIFSGLNLKLEKGKVYALIGKSGSGKTTLLNILGKLEKIDGGRVLYQGKDLKTIPTREYFRDQMGYLFQNFGLLENQSIKENLDLGFVGQKISKVERLERQVGALEKVNLGYLDLEQKIYTLSGGEAQRVALAKTILKNPPLILADEPTAALDPENSEEVMNLLVDLKDENRIIIIATHNPLVWNKADEIIDMRKLAHV
Complex: ACP_A_4(4AYT) / Model_112(4AYT/A) = [3.6]	Download	702.84	-4.07	MIDIQGLEKKFNDRAIFSGLNLKLEKGKVYALIGKSGSGKTTLLNILGKLEKIDGGRVLYQGKDLKTIPTREYFRDQMGYLFQNFGLLENQSIKENLDLGFVGQKISKVERLERQVGALEKVNLGYLDLEQKIYTLSGGEAQRVALAKTILKNPPLILADEPTAALDPENSEEVMNLLVDLKDENRIIIIATHNPLVWNKADEIIDMRKLAHV
Complex: ANP_A_2(4AYW) / Model_99(4AYW/A) = [3.6]	Download	1188.84	-9.07	MIDIQGLEKKFNDRAIFSGLNLKLEKGKVYALIGKSGSGKTTLLNILGKLEKIDGGRVLYQGKDLKTIPTREYFRDQMGYLFQNFGLLENQSIKENLDLGFVGQKISKVERLERQVGALEKVNLGYLDLEQKIYTLSGGEAQRVALAKTILKNPPLILADEPTAALDPENSEEVMNLLVDLKDENRIIIIATHNPLVWNKADEIIDMRKLAHV
Consensus [pKd Mean = 4.20]	-	948 (s=237)	-6 (s=3)	MIDIQGLEKKFNDRAIFSGLNLKLEKGKVYALIGKSGSGKTTLLNILGKLEKIDGGRVLYQGKDLKTIPTREYFRDQMGYLFQNFGLLENQSIKENLDLGFVGQKISKVERLERQVGALEKVNLGYLDLEQKIYTLSGGEAQRVALAKTILKNPPLILADEPTAALDPENSEEVMNLLVDLKDENRIIIIATHNPLVWNKADEIIDMRKLAHV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	9	CE	10	4	5[N], 5[C],
LYS	9	NZ	4	4	2[C], 2[N],
LYS	9	CG	8	4	3[N], 4[C], 1[O],
LYS	9	CD	4	4	2[C], 2[N],
PHE	11	CE2	22	4	1[P], 6[O], 5[N], 10[C],
PHE	11	CD1	17	4	5[N], 10[C], 2[O],
PHE	11	CG	19	4	4[O], 5[N], 10[C],
PHE	11	CZ	21	4	5[O], 1[P], 10[C], 5[N],
PHE	11	CD2	21	4	5[N], 10[C], 1[P], 5[O],
PHE	11	CE1	16	4	2[O], 9[C], 5[N],
ASN	12	OD1	2	4	1[C], 1[N],
ASN	12	ND2	3	4	2[N], 1[C],
ASN	12	CG	3	4	2[N], 1[C],
ARG	14	CG	12	4	2[N], 7[C], 3[O],
ARG	14	CZ	19	4	5[N], 10[C], 4[O],
ARG	14	NE	18	4	10[C], 5[N], 3[O],
ARG	14	CD	17	4	3[O], 4[N], 10[C],
ILE	16	CD1	65	4	3[P], 21[O], 11[N], 30[C],
ILE	16	CG2	59	4	23[C], 7[N], 23[O], 6[P],
ILE	16	CG1	62	4	12[N], 30[C], 3[P], 17[O],
PHE	17	CZ	19	4	4[C], 11[O], 4[P],
PHE	17	CD2	3	4	1[C], 1[O], 1[P],
PHE	17	CG	3	4	1[P], 1[O], 1[C],
PHE	17	CE2	10	4	1[C], 2[P], 7[O],
PHE	17	CD1	10	4	1[P], 6[O], 3[C],
PHE	17	CE1	19	4	3[P], 10[O], 2[N], 4[C],
LEU	32	CD2	7	4	1[P], 6[O],
LEU	32	CD1	1	4	1[O],
LEU	32	CG	4	4	3[O], 1[P],
SER	36	OG	45	4	7[C], 1[N], 29[O], 8[P],
SER	38	OG	44	4	5[C], 1[N], 28[O], 10[P],
LYS	40	CG	44	4	1[N], 2[C], 11[P], 30[O],
LYS	40	CD	37	4	25[O], 10[P], 1[C], 1[N],
LYS	40	CE	45	4	11[P], 31[O], 1[N], 2[C],
LYS	40	NZ	44	4	10[P], 31[O], 1[N], 2[C],
THR	41	OG1	55	4	1[N], 8[C], 11[P], 35[O],
THR	41	CG2	57	4	11[P], 32[O], 5[N], 9[C],
THR	42	OG1	101	4	8[P], 36[O], 19[N], 38[C],
THR	42	CG2	63	4	28[C], 10[N], 20[O], 5[P],
LEU	43	CD1	2	4	2[O],
LEU	43	CG	5	4	4[O], 1[P],
LEU	44	CD1	1	4	1[O],
LEU	44	CG	1	4	1[O],
ASN	45	OD1	17	4	8[O], 1[P], 2[C], 6[N],
ASN	45	CG	21	4	7[O], 3[P], 5[C], 6[N],
ASN	45	ND2	33	4	10[C], 9[N], 11[O], 3[P],
GLU	51	CG	14	4	5[C], 8[N], 1[O],
GLU	51	OE1	29	4	1[O], 15[C], 13[N],
GLU	51	CD	27	4	1[O], 13[N], 13[C],
GLU	51	OE2	37	4	1[O], 18[C], 18[N],
GLN	83	OE1	20	4	4[P], 15[O], 1[C],
GLN	83	CD	15	4	10[O], 4[P], 1[C],
GLN	83	NE2	14	4	9[O], 4[P], 1[C],
GLN	83	CG	9	4	1[C], 2[P], 6[O],
ASP	160	CG	24	4	1[C], 7[P], 16[O],
ASP	160	OD2	38	4	11[P], 25[O], 1[N], 1[C],
ASP	160	OD1	27	4	8[P], 17[O], 1[N], 1[C],
GLU	161	CD	12	4	3[P], 9[O],
GLU	161	OE2	13	4	10[O], 3[P],
GLU	161	OE1	14	4	3[P], 11[O],
GLU	161	CG	9	4	2[P], 7[O],
ILE	190	CD1	3	4	3[O],
ILE	190	CG2	15	4	1[C], 1[N], 9[O], 4[P],
ILE	190	CG1	7	4	5[O], 2[P],
THR	192	CG2	2	4	2[O],
HIS	193	CD2	8	4	2[P], 6[O],
HIS	193	NE2	8	4	2[P], 6[O],
HIS	193	ND1	7	4	6[O], 1[P],
HIS	193	CE1	8	4	6[O], 2[P],
HIS	193	CG	4	4	1[P], 3[O],
MET	207	CG	1	4	1[O],
Total = 71


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