Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ANP_J_5(3C41) / Model_8(3C41/J) = [7.4]	Download	1020.46	12.00	MALVEFKNVEKYYGDYHALRNINLRFEKGQVVVLLGPSGSGKSTLIRTINGLEAVDKGSLLVNGHQVAGASQKDLVPLRKEVGMVFQHFNLYPHKTVLENVTLAPIKVLGIDKKEAEKTAQKYLEFVNM
Complex: AT4_B_6(2OLK) / Model_34(2OLK/B) = [6.5]	Download	794.15	15.25	MALVEFKNVEKYYGDYHALRNINLRFEKGQVVVLLGPSGSGKSTLIRTINGLEAVDKGSLLVNGHQVAGASQKDLVPLRKEVGMVFQHFNLYPHKTVLENVTLAPIKVLGIDKKEAEKTAQKYLEFVNM
Complex: ATP_A_5(1B0U) / Model_64(1B0U/A) = [6.0]	Download	965.76	19.79	MALVEFKNVEKYYGDYHALRNINLRFEKGQVVVLLGPSGSGKSTLIRTINGLEAVDKGSLLVNGHQVAGASQKDLVPLRKEVGMVFQHFNLYPHKTVLENVTLAPIKVLGIDKKEAEKTAQKYLEFVNM
Complex: ADP_A_5(2Q0H) / Model_12(2Q0H/A) = [5.6]	Download	1248.80	13.69	MALVEFKNVEKYYGDYHALRNINLRFEKGQVVVLLGPSGSGKSTLIRTINGLEAVDKGSLLVNGHQVAGASQKDLVPLRKEVGMVFQHFNLYPHKTVLENVTLAPIKVLGIDKKEAEKTAQKYLEFVNM
Complex: AGS_B_6(3C4J) / Model_27(3C4J/B) = [5.1]	Download	1228.66	12.00	MALVEFKNVEKYYGDYHALRNINLRFEKGQVVVLLGPSGSGKSTLIRTINGLEAVDKGSLLVNGHQVAGASQKDLVPLRKEVGMVFQHFNLYPHKTVLENVTLAPIKVLGIDKKEAEKTAQKYLEFVNM
Consensus [pKd Mean = 6.12]	-	1051 (s=170)	14 (s=2)	MALVEFKNVEKYYGDYHALRNINLRFEKGQVVVLLGPSGSGKSTLIRTINGLEAVDKGSLLVNGHQVAGASQKDLVPLRKEVGMVFQHFNLYPHKTVLENVTLAPIKVLGIDKKEAEKTAQKYLEFVNM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	11	CG	19	5	8[C], 5[N], 6[O],
LYS	11	CD	15	5	2[O], 5[N], 8[C],
LYS	11	NZ	28	5	15[C], 13[N],
LYS	11	CE	44	5	23[C], 19[N], 2[O],
TYR	13	CE1	115	5	35[O], 50[C], 25[N], 5[P],
TYR	13	CZ	112	5	25[N], 50[C], 5[P], 32[O],
TYR	13	CD2	91	5	17[O], 49[C], 25[N],
TYR	13	CD1	109	5	29[O], 50[C], 25[N], 5[P],
TYR	13	CE2	102	5	5[P], 50[C], 25[N], 22[O],
TYR	13	CG	96	5	21[O], 25[N], 50[C],
TYR	16	CZ	58	5	19[O], 2[P], 8[N], 29[C],
TYR	16	CG	63	5	35[C], 12[N], 16[O],
TYR	16	CE2	75	5	24[O], 3[P], 35[C], 13[N],
TYR	16	CD2	74	5	19[O], 2[P], 15[N], 38[C],
TYR	16	CD1	50	5	10[N], 27[C], 13[O],
TYR	16	CE1	45	5	14[O], 8[N], 23[C],
LEU	19	CG	19	5	4[P], 4[C], 11[O],
LEU	19	CD1	5	5	5[O],
LEU	19	CD2	26	5	17[O], 5[P], 4[C],
LEU	34	CD2	6	5	1[P], 5[O],
LEU	34	CD1	1	5	1[O],
LEU	34	CG	3	5	2[O], 1[P],
PRO	37	CD	7	5	7[O],
PRO	37	CG	7	5	7[O],
SER	38	OG	56	5	7[C], 1[N], 11[P], 35[O], 2[S],
SER	40	OG	48	5	2[C], 1[N], 13[P], 31[O], 1[S],
LYS	42	CG	57	5	2[C], 1[N], 13[P], 39[O], 2[S],
LYS	42	NZ	56	5	1[N], 3[C], 12[P], 38[O], 2[S],
LYS	42	CE	52	5	36[O], 2[S], 1[N], 13[P],
LYS	42	CD	46	5	2[S], 30[O], 13[P], 1[N],
SER	43	OG	67	5	9[C], 2[N], 13[P], 41[O], 2[S],
THR	44	CG2	79	5	27[O], 5[P], 14[N], 33[C],
THR	44	OG1	134	5	1[S], 50[O], 10[P], 24[N], 49[C],
ILE	46	CG1	5	5	5[O],
ILE	46	CD1	5	5	5[O],
ARG	47	CD	40	5	5[P], 11[N], 11[C], 13[O],
ARG	47	NE	45	5	14[O], 4[P], 11[N], 16[C],
ARG	47	CG	16	5	1[P], 3[N], 2[C], 10[O],
ARG	47	CZ	56	5	18[C], 13[N], 6[P], 19[O],
GLU	53	OE2	47	5	3[O], 1[P], 23[C], 20[N],
GLU	53	OE1	47	5	23[N], 23[C], 1[O],
GLU	53	CG	30	5	2[O], 15[C], 13[N],
GLU	53	CD	40	5	21[C], 18[N], 1[O],
GLN	87	NE2	13	5	3[P], 8[O], 2[S],
GLN	87	CD	12	5	9[O], 2[S], 1[P],
GLN	87	OE1	17	5	5[P], 10[O], 2[S],
GLN	87	CG	5	5	3[O], 1[S], 1[P],
Total = 47


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