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_K_6(3C41) / Model_21(3C41/K) = [6.2]	Download	1239.59	1.56	MIELKKVNKAFGEKKIIKDLNLIIPDGKTLAIVGPSGGGKTTLLRILAGLESSDSGEFYLDGVPFNPFELKMKEQVVGVVFQDFQLFPHLNIFENITLAPKMVLKQTKEEYTKKAEELAASLGISDLLNIYPYQLSGGQKQRVAIARALAMNPRVLAYDEPTSALDPELRQQVERLILSLKEDGVTQIIVTHDLVFAENVGDQLLKVSPIH
Complex: ATP_A_6(4YMV) / Model_31(4YMV/A) = [5.8]	Download	1066.33	0.15	MIELKKVNKAFGEKKIIKDLNLIIPDGKTLAIVGPSGGGKTTLLRILAGLESSDSGEFYLDGVPFNPFELKMKEQVVGVVFQDFQLFPHLNIFENITLAPKMVLKQTKEEYTKKAEELAASLGISDLLNIYPYQLSGGQKQRVAIARALAMNPRVLAYDEPTSALDPELRQQVERLILSLKEDGVTQIIVTHDLVFAENVGDQLLKVSPIH
Complex: AT4_B_6(2OLK) / Model_29(2OLK/B) = [5.5]	Download	1008.89	5.07	MIELKKVNKAFGEKKIIKDLNLIIPDGKTLAIVGPSGGGKTTLLRILAGLESSDSGEFYLDGVPFNPFELKMKEQVVGVVFQDFQLFPHLNIFENITLAPKMVLKQTKEEYTKKAEELAASLGISDLLNIYPYQLSGGQKQRVAIARALAMNPRVLAYDEPTSALDPELRQQVERLILSLKEDGVTQIIVTHDLVFAENVGDQLLKVSPIH
Complex: ADP_A_5(2Q0H) / Model_5(2Q0H/A) = [5.1]	Download	1485.82	-2.07	MIELKKVNKAFGEKKIIKDLNLIIPDGKTLAIVGPSGGGKTTLLRILAGLESSDSGEFYLDGVPFNPFELKMKEQVVGVVFQDFQLFPHLNIFENITLAPKMVLKQTKEEYTKKAEELAASLGISDLLNIYPYQLSGGQKQRVAIARALAMNPRVLAYDEPTSALDPELRQQVERLILSLKEDGVTQIIVTHDLVFAENVGDQLLKVSPIH
Complex: AGS_B_6(3C4J) / Model_22(3C4J/B) = [4.9]	Download	1038.21	2.24	MIELKKVNKAFGEKKIIKDLNLIIPDGKTLAIVGPSGGGKTTLLRILAGLESSDSGEFYLDGVPFNPFELKMKEQVVGVVFQDFQLFPHLNIFENITLAPKMVLKQTKEEYTKKAEELAASLGISDLLNIYPYQLSGGQKQRVAIARALAMNPRVLAYDEPTSALDPELRQQVERLILSLKEDGVTQIIVTHDLVFAENVGDQLLKVSPIH
Consensus [pKd Mean = 5.50]	-	1167 (s=178)	1 (s=2)	MIELKKVNKAFGEKKIIKDLNLIIPDGKTLAIVGPSGGGKTTLLRILAGLESSDSGEFYLDGVPFNPFELKMKEQVVGVVFQDFQLFPHLNIFENITLAPKMVLKQTKEEYTKKAEELAASLGISDLLNIYPYQLSGGQKQRVAIARALAMNPRVLAYDEPTSALDPELRQQVERLILSLKEDGVTQIIVTHDLVFAENVGDQLLKVSPIH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	9	CD	3	6	2[N], 1[C],
LYS	9	NZ	27	6	14[C], 13[N],
LYS	9	CE	39	6	17[N], 21[C], 1[O],
LYS	9	CG	22	6	7[O], 6[N], 9[C],
PHE	11	CD1	78	6	25[N], 43[C], 10[O],
PHE	11	CE2	116	6	6[P], 25[N], 50[C], 35[O],
PHE	11	CG	94	6	19[O], 50[C], 25[N],
PHE	11	CD2	111	6	6[P], 25[N], 50[C], 30[O],
PHE	11	CE1	80	6	13[O], 42[C], 25[N],
PHE	11	CZ	106	6	50[C], 25[N], 6[P], 25[O],
LYS	14	CE	60	6	1[P], 12[N], 29[C], 18[O],
LYS	14	CD	74	6	13[N], 44[C], 17[O],
LYS	14	CG	54	6	11[N], 29[C], 14[O],
LYS	14	NZ	70	6	34[C], 1[P], 15[N], 20[O],
ILE	16	CG1	118	6	50[C], 23[N], 6[P], 39[O],
ILE	16	CD1	118	6	41[O], 50[C], 20[N], 7[P],
ILE	16	CG2	123	6	54[O], 12[P], 15[N], 42[C],
ILE	17	CG1	27	6	16[O], 5[P], 6[C],
ILE	17	CD1	22	6	4[P], 5[C], 13[O],
ILE	32	CG2	11	6	10[O], 1[P],
PRO	35	CD	11	6	2[P], 9[O],
PRO	35	CG	11	6	9[O], 2[P],
SER	36	OG	65	6	2[S], 1[N], 7[C], 13[P], 42[O],
LYS	40	CE	62	6	2[S], 1[N], 15[P], 44[O],
LYS	40	NZ	68	6	47[O], 2[S], 1[N], 3[C], 15[P],
LYS	40	CD	57	6	2[S], 1[N], 15[P], 39[O],
LYS	40	CG	67	6	2[S], 1[N], 1[C], 15[P], 48[O],
THR	41	OG1	92	6	2[S], 5[N], 20[C], 15[P], 50[O],
THR	41	CG2	79	6	10[C], 5[N], 15[P], 2[S], 47[O],
THR	42	OG1	145	6	57[O], 25[N], 13[P], 49[C], 1[S],
THR	42	CG2	87	6	31[O], 14[N], 6[P], 36[C],
LEU	43	CG	10	6	2[P], 8[O],
LEU	43	CD1	7	6	7[O],
LEU	43	CD2	2	6	2[O],
LEU	44	CG	4	6	4[O],
LEU	44	CD1	4	6	4[O],
ARG	45	NE	44	6	16[C], 11[N], 3[P], 14[O],
ARG	45	CG	16	6	11[O], 3[N], 2[C],
ARG	45	CD	40	6	14[O], 11[C], 10[N], 5[P],
ARG	45	CZ	55	6	13[N], 18[C], 6[P], 18[O],
GLU	51	OE1	59	6	9[O], 23[N], 1[P], 26[C],
GLU	51	OE2	49	6	21[N], 1[P], 23[C], 4[O],
GLU	51	CG	31	6	14[N], 16[C], 1[O],
GLU	51	CD	44	6	4[O], 21[C], 19[N],
GLN	82	CG	2	6	1[O], 1[S],
GLN	82	CD	9	6	6[O], 1[P], 2[S],
GLN	82	OE1	20	6	13[O], 2[S], 5[P],
GLN	82	NE2	7	6	2[S], 1[P], 4[O],
ASP	159	OD2	55	6	37[O], 1[N], 15[P], 2[S],
ASP	159	OD1	46	6	32[O], 2[S], 11[P], 1[N],
ASP	159	CG	37	6	25[O], 10[P], 2[S],
GLU	160	OE1	28	6	7[P], 2[S], 19[O],
GLU	160	CG	24	6	16[O], 2[S], 6[P],
GLU	160	CD	36	6	2[S], 1[N], 9[P], 24[O],
GLU	160	OE2	43	6	2[S], 1[N], 9[P], 31[O],
SER	163	OG	4	6	2[O], 1[P], 1[S],
VAL	190	CG1	43	6	11[P], 1[N], 2[S], 29[O],
VAL	190	CG2	28	6	20[O], 1[S], 7[P],
HIS	192	NE2	26	6	6[P], 1[N], 2[S], 17[O],
HIS	192	CD2	15	6	1[S], 3[P], 11[O],
HIS	192	CG	9	6	6[O], 2[P], 1[S],
HIS	192	CE1	21	6	14[O], 2[S], 5[P],
HIS	192	ND1	8	6	1[S], 1[P], 6[O],
Total = 63


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