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: AT4_B_6(2OLK) / Model_29(2OLK/B) = [6.2]	Download	825.55	0.46	MAEIVKVTHLKKSFGRFEALKDVSFTVHSGEVVGFIGPNGSGKSTTIRTLLGIIKKDGGTATIFGQDVWEDSLSIHERLSYVPGDISLWGNLTGGAIIDLFMKLHGKGSAQKKDELIQRFSLDPKKKAKNYSKGNRQKVGLIAALAVDSDLYLFDEPTSGLDPLMETIFQEEVEKLKEQGKSILLSSHILSEVERLADKVVIIREGTLDEEGTLDELRHLTRSTITIETEAENSHLAQLNGVHDFVQKGHLAQFAADNEAFDVILAEASKLGVKKFESIPPTLEDLFMRHYEG
Complex: ANP_J_5(3C41) / Model_32(3C41/J) = [6.1]	Download	1298.36	-6.83	MAEIVKVTHLKKSFGRFEALKDVSFTVHSGEVVGFIGPNGSGKSTTIRTLLGIIKKDGGTATIFGQDVWEDSLSIHERLSYVPGDISLWGNLTGGAIIDLFMKLHGKGSAQKKDELIQRFSLDPKKKAKNYSKGNRQKVGLIAALAVDSDLYLFDEPTSGLDPLMETIFQEEVEKLKEQGKSILLSSHILSEVERLADKVVIIREGTLDEEGTLDELRHLTRSTITIETEAENSHLAQLNGVHDFVQKGHLAQFAADNEAFDVILAEASKLGVKKFESIPPTLEDLFMRHYEG
Complex: ADP_A_5(2Q0H) / Model_18(2Q0H/A) = [5.4]	Download	966.65	-1.93	MAEIVKVTHLKKSFGRFEALKDVSFTVHSGEVVGFIGPNGSGKSTTIRTLLGIIKKDGGTATIFGQDVWEDSLSIHERLSYVPGDISLWGNLTGGAIIDLFMKLHGKGSAQKKDELIQRFSLDPKKKAKNYSKGNRQKVGLIAALAVDSDLYLFDEPTSGLDPLMETIFQEEVEKLKEQGKSILLSSHILSEVERLADKVVIIREGTLDEEGTLDELRHLTRSTITIETEAENSHLAQLNGVHDFVQKGHLAQFAADNEAFDVILAEASKLGVKKFESIPPTLEDLFMRHYEG
Complex: AGS_B_6(3C4J) / Model_22(3C4J/B) = [5.2]	Download	1242.47	-6.65	MAEIVKVTHLKKSFGRFEALKDVSFTVHSGEVVGFIGPNGSGKSTTIRTLLGIIKKDGGTATIFGQDVWEDSLSIHERLSYVPGDISLWGNLTGGAIIDLFMKLHGKGSAQKKDELIQRFSLDPKKKAKNYSKGNRQKVGLIAALAVDSDLYLFDEPTSGLDPLMETIFQEEVEKLKEQGKSILLSSHILSEVERLADKVVIIREGTLDEEGTLDELRHLTRSTITIETEAENSHLAQLNGVHDFVQKGHLAQFAADNEAFDVILAEASKLGVKKFESIPPTLEDLFMRHYEG
Consensus [pKd Mean = 5.73]	-	1083 (s=194)	-3 (s=3)	MAEIVKVTHLKKSFGRFEALKDVSFTVHSGEVVGFIGPNGSGKSTTIRTLLGIIKKDGGTATIFGQDVWEDSLSIHERLSYVPGDISLWGNLTGGAIIDLFMKLHGKGSAQKKDELIQRFSLDPKKKAKNYSKGNRQKVGLIAALAVDSDLYLFDEPTSGLDPLMETIFQEEVEKLKEQGKSILLSSHILSEVERLADKVVIIREGTLDEEGTLDELRHLTRSTITIETEAENSHLAQLNGVHDFVQKGHLAQFAADNEAFDVILAEASKLGVKKFESIPPTLEDLFMRHYEG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	12	NZ	24	4	12[C], 12[N],
LYS	12	CD	4	4	2[C], 2[N],
LYS	12	CG	18	4	8[C], 5[N], 5[O],
LYS	12	CE	32	4	1[O], 14[N], 17[C],
PHE	14	CZ	84	4	20[N], 20[O], 40[C], 4[P],
PHE	14	CE2	90	4	20[N], 26[O], 40[C], 4[P],
PHE	14	CD1	63	4	34[C], 20[N], 9[O],
PHE	14	CG	76	4	20[N], 16[O], 40[C],
PHE	14	CE1	64	4	34[C], 10[O], 20[N],
PHE	14	CD2	87	4	23[O], 20[N], 40[C], 4[P],
PHE	17	CZ	34	4	11[O], 5[N], 2[P], 16[C],
PHE	17	CG	49	4	10[N], 13[O], 26[C],
PHE	17	CD1	39	4	8[N], 10[O], 21[C],
PHE	17	CE2	43	4	19[C], 2[P], 7[N], 15[O],
PHE	17	CD2	51	4	26[C], 2[P], 14[O], 9[N],
PHE	17	CE1	31	4	7[N], 10[O], 14[C],
LEU	20	CD1	4	4	4[O],
LEU	20	CD2	23	4	4[C], 4[P], 15[O],
LEU	20	CG	16	4	3[P], 4[C], 9[O],
PRO	38	CG	6	4	6[O],
PRO	38	CD	6	4	6[O],
ASN	39	ND2	23	4	1[N], 14[O], 2[S], 6[P],
ASN	39	CG	35	4	2[S], 8[P], 1[C], 1[N], 23[O],
ASN	39	OD1	36	4	24[O], 1[N], 1[C], 8[P], 2[S],
SER	41	OG	38	4	1[S], 10[P], 2[C], 1[N], 24[O],
LYS	43	CG	46	4	2[S], 10[P], 2[C], 1[N], 31[O],
LYS	43	CE	40	4	10[P], 2[S], 27[O], 1[N],
LYS	43	NZ	47	4	2[S], 3[C], 10[P], 1[N], 31[O],
LYS	43	CD	36	4	10[P], 2[S], 23[O], 1[N],
SER	44	OG	52	4	31[O], 2[N], 7[C], 10[P], 2[S],
THR	45	CG2	64	4	21[O], 12[N], 4[P], 27[C],
THR	45	OG1	106	4	1[S], 39[C], 8[P], 20[N], 38[O],
THR	46	OG1	21	4	14[O], 7[P],
ILE	47	CD1	4	4	4[O],
ILE	47	CG1	4	4	4[O],
ARG	48	CD	31	4	9[C], 4[P], 9[O], 9[N],
ARG	48	CG	13	4	2[C], 8[O], 3[N],
ARG	48	CZ	51	4	18[O], 11[N], 6[P], 16[C],
ARG	48	NE	37	4	3[P], 13[C], 12[O], 9[N],
ILE	54	CG1	20	4	11[C], 9[N],
ILE	54	CG2	9	4	4[C], 5[N],
ILE	54	CD1	29	4	15[C], 1[O], 13[N],
GLU	77	OE2	1	4	1[S],
GLU	77	CG	1	4	1[S],
GLU	77	CD	2	4	1[O], 1[S],
GLU	77	OE1	8	4	2[P], 1[S], 5[O],
ASP	155	OD1	37	4	25[O], 1[N], 9[P], 2[S],
ASP	155	OD2	37	4	24[O], 1[N], 10[P], 2[S],
ASP	155	CG	28	4	1[N], 18[O], 2[S], 7[P],
GLU	156	CD	24	4	15[O], 1[N], 6[P], 2[S],
GLU	156	OE2	30	4	1[N], 21[O], 2[S], 6[P],
GLU	156	CG	15	4	9[O], 2[S], 4[P],
GLU	156	OE1	20	4	1[N], 12[O], 2[S], 5[P],
SER	159	OG	1	4	1[S],
SER	186	OG	24	4	1[N], 15[O], 2[S], 6[P],
HIS	188	CE1	13	4	2[S], 3[P], 8[O],
HIS	188	NE2	14	4	3[P], 2[S], 9[O],
HIS	188	ND1	2	4	1[S], 1[O],
HIS	188	CG	2	4	1[S], 1[O],
HIS	188	CD2	6	4	2[P], 1[S], 3[O],
ILE	203	CG1	4	4	4[O],
ILE	203	CG2	16	4	12[O], 4[P],
ILE	203	CD1	12	4	3[P], 9[O],
Total = 63


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