Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C6_S1
Complex: ADJ_A_18(1KQP) / Model_17(1KQP/A) = [6.6]	Download	2802.95	23.42	MSLQETIIQELGVKPVIDAQEEIRRSIDFLKRYLKKHPFLKTFVLGISGGQDSTLAGRLAQLAMEELRAETGDDSYKFIAVRLPYGVQADEADAQKALAFIQPDVSLVVNIKESADAMTAAVEATGSPVSDFNKGNIKARCRMIAQYALAGSHSGAVIGTDHAAENITGFFTKFGDGGADILPLYRLNKRQGKQLLQKLGAEPALYEKIPTADLEEDKPGLADEVALGVTYAEIDDYLEGKTISPEAQATIENWWHKGQHKRHLPITVFDDFWE
Complex: APC_A_6(1IH8) / Model_16(1IH8/A) = [6.5]	Download	906.73	25.44	MSLQETIIQELGVKPVIDAQEEIRRSIDFLKRYLKKHPFLKTFVLGISGGQDSTLAGRLAQLAMEELRAETGDDSYKFIAVRLPYGVQADEADAQKALAFIQPDVSLVVNIKESADAMTAAVEATGSPVSDFNKGNIKARCRMIAQYALAGSHSGAVIGTDHAAENITGFFTKFGDGGADILPLYRLNKRQGKQLLQKLGAEPALYEKIPTADLEEDKPGLADEVALGVTYAEIDDYLEGKTISPEAQATIENWWHKGQHKRHLPITVFDDFWE
Complex: AMP_A_8(2PZA) / Model_10(2PZA/A) = [4.4]	Download	857.07	24.06	MSLQETIIQELGVKPVIDAQEEIRRSIDFLKRYLKKHPFLKTFVLGISGGQDSTLAGRLAQLAMEELRAETGDDSYKFIAVRLPYGVQADEADAQKALAFIQPDVSLVVNIKESADAMTAAVEATGSPVSDFNKGNIKARCRMIAQYALAGSHSGAVIGTDHAAENITGFFTKFGDGGADILPLYRLNKRQGKQLLQKLGAEPALYEKIPTADLEEDKPGLADEVALGVTYAEIDDYLEGKTISPEAQATIENWWHKGQHKRHLPITVFDDFWE
Consensus [pKd Mean = 5.83]	-	1522 (s=905)	24 (s=0)	MSLQETIIQELGVKPVIDAQEEIRRSIDFLKRYLKKHPFLKTFVLGISGGQDSTLAGRLAQLAMEELRAETGDDSYKFIAVRLPYGVQADEADAQKALAFIQPDVSLVVNIKESADAMTAAVEATGSPVSDFNKGNIKARCRMIAQYALAGSHSGAVIGTDHAAENITGFFTKFGDGGADILPLYRLNKRQGKQLLQKLGAEPALYEKIPTADLEEDKPGLADEVALGVTYAEIDDYLEGKTISPEAQATIENWWHKGQHKRHLPITVFDDFWE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	45	CD1	37	3	21[C], 6[N], 10[O],
LEU	45	CG	34	3	10[O], 6[N], 18[C],
LEU	45	CD2	21	3	7[O], 2[N], 12[C],
ILE	47	CD1	26	3	7[O], 4[N], 15[C],
ILE	47	CG2	25	3	6[O], 6[N], 13[C],
ILE	47	CG1	19	3	9[C], 6[N], 4[O],
SER	48	OG	77	3	31[C], 15[N], 26[O], 5[P],
GLN	51	CG	8	3	5[O], 2[P], 1[C],
GLN	51	NE2	4	3	1[P], 3[O],
GLN	51	CD	6	3	4[O], 2[P],
GLN	51	OE1	4	3	3[O], 1[P],
ASP	52	OD1	28	3	6[C], 5[P], 17[O],
ASP	52	CG	38	3	12[C], 21[O], 5[P],
ASP	52	OD2	41	3	22[O], 5[P], 14[C],
SER	53	OG	74	3	31[C], 14[N], 24[O], 5[P],
THR	54	OG1	7	3	5[O], 2[P],
VAL	81	CG2	9	3	3[C], 6[N],
VAL	81	CG1	16	3	7[C], 6[N], 3[O],
ARG	82	CD	19	3	9[N], 10[C],
ARG	82	CZ	24	3	12[N], 12[C],
ARG	82	NE	21	3	9[N], 12[C],
ARG	82	CG	15	3	6[C], 9[N],
LEU	83	CD1	46	3	6[O], 15[N], 25[C],
LEU	83	CD2	26	3	14[C], 12[N],
LEU	83	CG	42	3	21[C], 15[N], 6[O],
PRO	84	CG	13	3	7[C], 6[N],
PRO	84	CD	21	3	12[C], 9[N],
TYR	85	CG	1	3	1[N],
GLN	88	NE2	31	3	15[N], 1[O], 15[C],
GLN	88	OE1	30	3	15[N], 15[C],
GLN	88	CD	30	3	15[C], 15[N],
GLN	88	CG	19	3	9[N], 10[C],
ASP	90	CG	3	3	3[N],
ASP	90	OD2	6	3	3[O], 3[N],
ASP	90	OD1	14	3	6[C], 8[N],
GLU	91	CD	1	3	1[N],
GLU	91	OE2	3	3	3[N],
GLU	91	OE1	7	3	5[N], 2[C],
ILE	111	CG2	10	3	6[N], 4[C],
ILE	111	CD1	19	3	10[C], 9[N],
ILE	111	CG1	11	3	6[N], 5[C],
PHE	132	CD1	15	3	6[C], 1[P], 7[O], 1[N],
PHE	132	CZ	20	3	7[C], 1[N], 10[O], 2[P],
PHE	132	CD2	15	3	2[P], 8[O], 5[C],
PHE	132	CE1	16	3	6[C], 2[P], 7[O], 1[N],
PHE	132	CG	12	3	5[C], 1[P], 6[O],
PHE	132	CE2	22	3	9[C], 2[P], 11[O],
ASN	133	ND2	1	3	1[O],
ASN	133	OD1	9	3	2[C], 2[P], 5[O],
ASN	133	CG	3	3	3[O],
ASN	136	CG	25	3	11[C], 2[P], 1[N], 11[O],
ASN	136	ND2	24	3	10[C], 1[N], 11[O], 2[P],
ASN	136	OD1	24	3	10[O], 1[N], 2[P], 11[C],
ARG	140	CG	3	3	2[O], 1[P],
ARG	140	NE	9	3	1[P], 6[O], 2[C],
ARG	140	CD	3	3	2[O], 1[P],
ARG	140	CZ	18	3	10[O], 2[P], 6[C],
ARG	142	CZ	45	3	24[C], 15[N], 6[O],
ARG	142	CG	45	3	6[O], 15[N], 24[C],
ARG	142	NE	52	3	9[O], 15[N], 28[C],
ARG	142	CD	56	3	31[C], 15[N], 10[O],
GLN	146	CD	40	3	24[C], 9[N], 7[O],
GLN	146	OE1	39	3	9[O], 6[N], 24[C],
GLN	146	NE2	51	3	9[O], 12[N], 30[C],
GLN	146	CG	24	3	6[O], 6[N], 12[C],
VAL	157	CG1	2	3	2[O],
ILE	158	CG2	3	3	3[O],
THR	160	OG1	55	3	22[C], 5[P], 3[N], 25[O],
THR	160	CG2	49	3	4[P], 19[O], 6[N], 20[C],
ASP	161	OD1	1	3	1[O],
HIS	162	CD2	10	3	3[P], 6[O], 1[C],
HIS	162	NE2	15	3	10[O], 4[P], 1[C],
HIS	162	ND1	5	3	4[O], 1[C],
HIS	162	CG	3	3	2[O], 1[C],
HIS	162	CE1	11	3	2[C], 2[P], 7[O],
GLU	165	OE2	32	3	3[P], 15[O], 1[N], 13[C],
GLU	165	CG	22	3	8[C], 1[N], 10[O], 3[P],
GLU	165	OE1	43	3	14[C], 5[P], 1[N], 23[O],
GLU	165	CD	33	3	13[C], 1[N], 16[O], 3[P],
THR	168	OG1	1	3	1[O],
PHE	170	CD1	23	3	11[C], 1[N], 10[O], 1[P],
PHE	170	CZ	26	3	11[C], 2[P], 1[N], 12[O],
PHE	170	CE1	22	3	1[N], 9[O], 1[P], 11[C],
PHE	170	CG	25	3	2[P], 11[O], 1[N], 11[C],
PHE	170	CD2	27	3	11[C], 12[O], 1[N], 3[P],
PHE	170	CE2	26	3	1[N], 12[O], 2[P], 11[C],
PHE	171	CG	22	3	1[P], 9[O], 1[N], 11[C],
PHE	171	CE2	2	3	2[O],
PHE	171	CE1	4	3	1[P], 3[O],
PHE	171	CD2	13	3	9[C], 3[O], 1[N],
PHE	171	CZ	1	3	1[O],
PHE	171	CD1	14	3	8[C], 1[P], 4[O], 1[N],
THR	172	CG2	23	3	12[C], 2[P], 1[N], 8[O],
THR	172	OG1	29	3	14[O], 1[N], 2[P], 12[C],
LYS	173	CG	21	3	2[P], 8[O], 2[N], 9[C],
LYS	173	CD	24	3	2[P], 8[O], 4[N], 10[C],
LYS	173	NZ	22	3	10[C], 5[N], 6[O], 1[P],
LYS	173	CE	22	3	1[P], 6[O], 5[N], 10[C],
PHE	174	CE1	7	3	4[O], 1[N], 2[C],
PHE	174	CG	2	3	2[O],
PHE	174	CD1	8	3	2[C], 1[P], 5[O],
ASP	176	OD2	55	3	27[C], 5[N], 20[O], 3[P],
ASP	176	CG	61	3	29[C], 7[N], 22[O], 3[P],
ASP	176	OD1	62	3	4[P], 22[O], 7[N], 29[C],
LEU	184	CD1	5	3	4[O], 1[C],
LYS	189	CG	3	3	1[P], 2[O],
LYS	189	NZ	21	3	1[C], 15[O], 5[P],
LYS	189	CD	7	3	2[P], 4[O], 1[C],
LYS	189	CE	14	3	1[C], 10[O], 3[P],
LYS	208	CE	7	3	2[P], 5[O],
LYS	208	NZ	5	3	4[O], 1[P],
LYS	208	CG	5	3	1[P], 4[O],
LYS	208	CD	6	3	5[O], 1[P],
ILE	209	CG2	3	3	3[O],
PRO	210	CD	5	3	4[O], 1[P],
PRO	210	CG	10	3	2[P], 7[O], 1[C],
THR	211	CG2	19	3	5[P], 12[O], 2[C],
THR	211	OG1	16	3	4[P], 11[O], 1[C],
ASP	213	CG	13	3	6[C], 6[N], 1[O],
ASP	213	OD2	14	3	7[N], 7[C],
ASP	213	OD1	3	3	3[N],
LEU	214	CD1	36	3	15[C], 3[P], 4[N], 14[O],
LEU	214	CG	38	3	3[P], 13[O], 5[N], 17[C],
LEU	214	CD2	52	3	25[C], 3[P], 10[N], 14[O],
GLU	215	CG	2	3	1[O], 1[C],
GLU	215	OE1	1	3	1[O],
GLU	215	CD	2	3	1[C], 1[O],
GLU	215	OE2	4	3	2[O], 2[C],
LEU	221	CG	1	3	1[O],
LEU	221	CD2	1	3	1[O],
ASP	223	CG	25	3	14[O], 1[N], 5[P], 5[C],
ASP	223	OD2	29	3	5[P], 18[O], 1[N], 5[C],
ASP	223	OD1	32	3	8[C], 1[N], 18[O], 5[P],
LEU	227	CG	5	3	3[O], 2[C],
LEU	227	CD1	3	3	2[O], 1[C],
LEU	227	CD2	7	3	3[O], 4[C],
TYR	231	CZ	7	3	1[P], 6[O],
TYR	231	CE1	2	3	2[O],
TYR	231	CE2	4	3	3[O], 1[P],
TYR	231	CG	1	3	1[O],
TYR	231	CD1	1	3	1[O],
TYR	231	CD2	1	3	1[O],
TRP	254	CZ3	2	3	2[O],
TRP	254	CE3	1	3	1[O],
LYS	257	CG	1	3	1[N],
HIS	260	NE2	26	3	10[C], 5[N], 9[O], 2[P],
HIS	260	CE1	26	3	10[C], 2[P], 5[N], 9[O],
HIS	260	ND1	24	3	10[C], 5[N], 8[O], 1[P],
HIS	260	CD2	21	3	5[O], 5[N], 1[P], 10[C],
HIS	260	CG	19	3	3[O], 5[N], 1[P], 10[C],
LYS	261	NZ	28	3	13[C], 2[P], 2[N], 11[O],
LYS	261	CE	30	3	4[N], 11[O], 2[P], 13[C],
LYS	261	CD	23	3	2[P], 9[O], 2[N], 10[C],
LYS	261	CG	23	3	10[C], 2[P], 5[N], 6[O],
ILE	266	CG1	7	3	3[N], 4[C],
ILE	266	CD1	7	3	4[C], 3[N],
ILE	266	CG2	2	3	1[C], 1[N],
TRP	273	CG	2	3	2[N],
Total = 158


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