Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: ADP_A_12(1HTW) / Model_58(1HTW/A) = [8.1]	Download	718.20	4.50	MNHVMCVMSYSLKMVLNHEEDTQRLAQALAQHVQAGVIYLIGDLGAGKTTLTRYFLQALGHKGSVKSPTYTLVEPYKINNKEIFHFDLYRLNDPYELELMGIRDYLDIQDALFLFEWPSKGGDEIPEADIVIDIQKSDDELNRFVTLTLPTEHLYQTLQEQLHD
Consensus [pKd Mean = 8.10]	-	718 (s=0)	4 (s=0)	MNHVMCVMSYSLKMVLNHEEDTQRLAQALAQHVQAGVIYLIGDLGAGKTTLTRYFLQALGHKGSVKSPTYTLVEPYKINNKEIFHFDLYRLNDPYELELMGIRDYLDIQDALFLFEWPSKGGDEIPEADIVIDIQKSDDELNRFVTLTLPTEHLYQTLQEQLHD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	16	O	3	1	2[N], 1[C],
LEU	16	CA	1	1	1[N],
LEU	16	CB	2	1	2[N],
LEU	16	C	1	1	1[N],
LEU	16	CD1	1	1	1[N],
ASN	17	C	1	1	1[N],
ASN	17	N	1	1	1[N],
ASN	17	CA	1	1	1[N],
ASN	17	O	1	1	1[N],
HIS	18	CG	1	1	1[N],
HIS	18	O	6	1	3[N], 3[C],
HIS	18	C	8	1	3[N], 5[C],
HIS	18	CB	2	1	1[N], 1[C],
HIS	18	N	2	1	1[C], 1[N],
HIS	18	CA	5	1	3[N], 2[C],
GLU	19	C	6	1	3[N], 3[C],
GLU	19	CA	10	1	5[C], 5[N],
GLU	19	CG	13	1	1[O], 7[C], 5[N],
GLU	19	OE2	10	1	1[O], 2[N], 7[C],
GLU	19	OE1	17	1	3[O], 5[N], 9[C],
GLU	19	N	10	1	5[C], 5[N],
GLU	19	CB	13	1	5[N], 7[C], 1[O],
GLU	19	CD	14	1	2[O], 8[C], 4[N],
GLU	19	O	5	1	2[N], 3[C],
GLU	20	N	1	1	1[N],
THR	22	OG1	8	1	4[N], 4[C],
THR	22	N	3	1	2[N], 1[C],
THR	22	CG2	5	1	3[N], 2[C],
THR	22	CA	4	1	2[N], 2[C],
THR	22	CB	7	1	3[N], 4[C],
GLY	42	C	1	1	1[O],
GLY	42	CA	1	1	1[O],
GLY	42	O	1	1	1[O],
ASP	43	O	5	1	1[P], 4[O],
ASP	43	C	3	1	2[O], 1[P],
ASP	43	N	1	1	1[O],
ASP	43	CA	1	1	1[O],
LEU	44	CD1	3	1	1[P], 2[O],
LEU	44	O	4	1	3[O], 1[P],
LEU	44	CD2	1	1	1[O],
LEU	44	C	4	1	1[P], 3[O],
LEU	44	CA	4	1	1[P], 3[O],
LEU	44	N	3	1	2[O], 1[P],
LEU	44	CB	1	1	1[O],
LEU	44	CG	2	1	1[P], 1[O],
GLY	45	O	17	1	2[P], 6[O], 2[N], 7[C],
GLY	45	C	12	1	8[O], 2[C], 2[P],
GLY	45	N	9	1	6[O], 1[C], 2[P],
GLY	45	CA	12	1	2[P], 2[C], 8[O],
ALA	46	CB	3	1	2[O], 1[P],
ALA	46	C	15	1	2[N], 4[C], 7[O], 2[P],
ALA	46	N	11	1	2[P], 7[O], 2[C],
ALA	46	O	13	1	2[N], 5[C], 5[O], 1[P],
ALA	46	CA	7	1	4[O], 1[C], 2[P],
GLY	47	C	12	1	7[O], 1[N], 2[C], 2[P],
GLY	47	N	16	1	2[P], 8[O], 4[C], 2[N],
GLY	47	O	11	1	2[C], 2[N], 5[O], 2[P],
GLY	47	CA	16	1	2[P], 8[O], 2[N], 4[C],
LYS	48	CE	5	1	1[P], 4[O],
LYS	48	CA	7	1	2[P], 5[O],
LYS	48	O	4	1	3[O], 1[P],
LYS	48	CB	6	1	1[P], 5[O],
LYS	48	NZ	5	1	4[O], 1[P],
LYS	48	CD	4	1	1[P], 3[O],
LYS	48	CG	5	1	1[P], 4[O],
LYS	48	N	10	1	2[P], 1[C], 7[O],
LYS	48	C	7	1	2[P], 5[O],
THR	49	O	2	1	1[O], 1[P],
THR	49	C	6	1	4[O], 2[P],
THR	49	CA	7	1	2[P], 5[O],
THR	49	CB	9	1	2[P], 7[O],
THR	49	CG2	5	1	1[P], 4[O],
THR	49	OG1	8	1	6[O], 2[P],
THR	49	N	9	1	2[P], 7[O],
THR	50	CB	15	1	6[C], 3[N], 5[O], 1[P],
THR	50	N	10	1	2[C], 1[N], 5[O], 2[P],
THR	50	C	2	1	1[C], 1[O],
THR	50	CA	7	1	1[P], 3[O], 1[N], 2[C],
THR	50	CG2	12	1	2[O], 7[C], 3[N],
THR	50	OG1	18	1	7[O], 7[C], 3[N], 1[P],
LEU	51	N	2	1	1[C], 1[O],
TYR	54	CE1	3	1	2[N], 1[C],
GLU	116	CD	3	1	1[P], 2[O],
GLU	116	OE2	2	1	1[P], 1[O],
GLU	116	CG	1	1	1[O],
GLU	116	OE1	5	1	1[P], 4[O],
ILE	134	CD1	1	1	1[O],
ASP	138	O	3	1	1[N], 2[C],
ASP	138	C	2	1	1[C], 1[N],
ASP	139	CB	7	1	4[C], 3[N],
ASP	139	C	8	1	4[N], 4[C],
ASP	139	OD2	2	1	1[N], 1[C],
ASP	139	CG	4	1	2[C], 2[N],
ASP	139	N	2	1	1[N], 1[C],
ASP	139	CA	7	1	3[N], 4[C],
ASP	139	O	8	1	4[C], 4[N],
ASP	139	OD1	7	1	4[C], 2[N], 1[O],
ASN	142	N	5	1	2[N], 3[C],
ASN	142	O	4	1	2[N], 2[C],
ASN	142	CA	4	1	2[N], 2[C],
ASN	142	CB	1	1	1[N],
ASN	142	C	5	1	3[N], 2[C],
ARG	143	CG	8	1	4[N], 4[C],
ARG	143	CB	5	1	3[C], 2[N],
ARG	143	CZ	14	1	8[C], 5[N], 1[O],
ARG	143	NE	13	1	1[O], 5[N], 7[C],
ARG	143	CD	8	1	4[C], 4[N],
ARG	143	CA	3	1	2[N], 1[C],
ARG	143	N	3	1	2[N], 1[C],
Total = 109


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