Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: NDP_A_3(4G5D) / Model_116(4G5D/A) = [12.8]	Download	1195.25	28.75	MNSLTSTYRLSNGYEIPVVGFGTWQTPDGDVAVSSVKEALAAGYRHIDTAQGYKNEESVGQAIKESGIPREEIFLTTKLWNANHSYELVMSSFEESLKKLQTDYLDLFLIHWPNPVAFRDNWEQANADTWRAFEELYEAGKIKAIGVSNFLPHHLDTLAKTAKIMPMVNQVFLAPGELQTTVVEYAKKHDMILEAYSPLGTGKIFDVPEMKQIAEAHDKTIAQVALRWSLQHEFLPLPKSVTPSRIKENTELFDFELTEEEMKQIDQLDGVVGKAKDPDTTQF
Complex: NAP_B_2(1A80) / Model_48(1A80/A) = [9.9]	Download	1233.77	31.13	MNSLTSTYRLSNGYEIPVVGFGTWQTPDGDVAVSSVKEALAAGYRHIDTAQGYKNEESVGQAIKESGIPREEIFLTTKLWNANHSYELVMSSFEESLKKLQTDYLDLFLIHWPNPVAFRDNWEQANADTWRAFEELYEAGKIKAIGVSNFLPHHLDTLAKTAKIMPMVNQVFLAPGELQTTVVEYAKKHDMILEAYSPLGTGKIFDVPEMKQIAEAHDKTIAQVALRWSLQHEFLPLPKSVTPSRIKENTELFDFELTEEEMKQIDQLDGVVGKAKDPDTTQF
Complex: C2U_A_7(3CV7) / Model_17(3CV7/A) = [3.5]	Download	999.71	23.00	MNSLTSTYRLSNGYEIPVVGFGTWQTPDGDVAVSSVKEALAAGYRHIDTAQGYKNEESVGQAIKESGIPREEIFLTTKLWNANHSYELVMSSFEESLKKLQTDYLDLFLIHWPNPVAFRDNWEQANADTWRAFEELYEAGKIKAIGVSNFLPHHLDTLAKTAKIMPMVNQVFLAPGELQTTVVEYAKKHDMILEAYSPLGTGKIFDVPEMKQIAEAHDKTIAQVALRWSLQHEFLPLPKSVTPSRIKENTELFDFELTEEEMKQIDQLDGVVGKAKDPDTTQF
Consensus [pKd Mean = 8.73]	-	1142 (s=102)	27 (s=3)	MNSLTSTYRLSNGYEIPVVGFGTWQTPDGDVAVSSVKEALAAGYRHIDTAQGYKNEESVGQAIKESGIPREEIFLTTKLWNANHSYELVMSSFEESLKKLQTDYLDLFLIHWPNPVAFRDNWEQANADTWRAFEELYEAGKIKAIGVSNFLPHHLDTLAKTAKIMPMVNQVFLAPGELQTTVVEYAKKHDMILEAYSPLGTGKIFDVPEMKQIAEAHDKTIAQVALRWSLQHEFLPLPKSVTPSRIKENTELFDFELTEEEMKQIDQLDGVVGKAKDPDTTQF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	21	CE1	9	3	1[P], 1[N], 5[O], 2[C],
PHE	21	CE2	5	3	5[O],
PHE	21	CG	4	3	4[O],
PHE	21	CD2	4	3	4[O],
PHE	21	CD1	2	3	2[O],
PHE	21	CZ	5	3	5[O],
THR	23	OG1	12	3	4[O], 8[C],
THR	23	CG2	9	3	5[C], 4[O],
TRP	24	CG	54	3	2[P], 3[N], 19[O], 30[C],
TRP	24	CD2	57	3	3[N], 3[P], 20[O], 31[C],
TRP	24	CD1	49	3	2[P], 2[N], 16[O], 29[C],
TRP	24	CE3	65	3	4[P], 3[N], 25[O], 33[C],
TRP	24	CE2	54	3	31[C], 2[N], 2[P], 19[O],
TRP	24	CZ3	63	3	4[P], 2[N], 25[O], 32[C],
TRP	24	NE1	47	3	28[C], 2[P], 2[N], 15[O],
TRP	24	CZ2	49	3	29[C], 16[O], 2[N], 2[P],
GLN	25	NE2	44	3	4[P], 1[N], 20[O], 19[C],
GLN	25	OE1	19	3	4[C], 12[O], 3[P],
GLN	25	CG	29	3	16[C], 2[P], 11[O],
GLN	25	CD	34	3	3[P], 16[O], 15[C],
THR	26	CG2	1	3	1[O],
THR	26	OG1	9	3	1[P], 7[O], 1[C],
PRO	27	CD	1	3	1[O],
VAL	31	CG1	1	3	1[O],
SER	35	OG	2	3	2[O],
ILE	47	CG2	2	3	2[O],
ASP	48	OD2	32	3	4[N], 9[O], 19[C],
ASP	48	OD1	32	3	19[C], 4[N], 9[O],
ASP	48	CG	30	3	4[N], 6[O], 20[C],
THR	49	CG2	2	3	2[O],
THR	49	OG1	2	3	2[O],
TYR	53	CD2	32	3	22[C], 2[N], 8[O],
TYR	53	CZ	49	3	30[C], 15[O], 4[N],
TYR	53	CG	30	3	22[C], 6[O], 2[N],
TYR	53	CE2	44	3	4[N], 12[O], 28[C],
TYR	53	CD1	38	3	26[C], 8[O], 4[N],
TYR	53	CE1	45	3	4[N], 12[O], 29[C],
LYS	54	CE	3	3	3[C],
LYS	54	NZ	1	3	1[C],
LYS	54	CG	2	3	2[C],
LYS	54	CD	1	3	1[C],
ASN	55	ND2	1	3	1[O],
THR	76	CG2	3	3	1[N], 2[O],
LYS	78	CG	18	3	9[C], 5[O], 4[N],
LYS	78	CD	29	3	18[C], 4[N], 7[O],
LYS	78	NZ	37	3	23[C], 10[O], 4[N],
LYS	78	CE	34	3	22[C], 4[N], 8[O],
TRP	80	CD2	11	3	9[C], 2[O],
TRP	80	NE1	6	3	5[C], 1[O],
TRP	80	CZ2	11	3	9[C], 2[O],
TRP	80	CE3	14	3	5[O], 9[C],
TRP	80	CZ3	18	3	5[O], 2[N], 11[C],
TRP	80	CD1	3	3	3[C],
TRP	80	CG	5	3	5[C],
TRP	80	CE2	10	3	1[O], 9[C],
ASN	81	ND2	4	3	3[C], 1[O],
ASN	81	OD1	5	3	3[C], 2[O],
ASN	81	CG	4	3	1[O], 3[C],
LEU	109	CG	2	3	2[N],
LEU	109	CD1	9	3	6[C], 1[O], 2[N],
HIS	111	CE1	35	3	4[N], 6[O], 25[C],
HIS	111	NE2	35	3	6[O], 4[N], 25[C],
HIS	111	ND1	27	3	5[O], 4[N], 18[C],
HIS	111	CG	25	3	5[O], 3[N], 17[C],
HIS	111	CD2	30	3	21[C], 4[N], 5[O],
TRP	112	CD1	21	3	2[N], 5[O], 14[C],
TRP	112	NE1	25	3	2[N], 5[O], 18[C],
TRP	112	CZ3	15	3	9[C], 4[O], 2[N],
TRP	112	CG	15	3	4[O], 2[N], 9[C],
TRP	112	CD2	18	3	2[N], 5[O], 11[C],
TRP	112	CE3	12	3	4[O], 2[N], 6[C],
TRP	112	CZ2	27	3	3[N], 5[O], 19[C],
TRP	112	CE2	25	3	18[C], 5[O], 2[N],
TRP	122	CE3	7	3	7[C],
TRP	122	CZ3	9	3	8[C], 1[O],
TRP	122	CE2	3	3	3[C],
TRP	122	CZ2	5	3	5[C],
TRP	122	CG	1	3	1[C],
TRP	122	CD2	5	3	5[C],
GLU	123	OE2	3	3	3[C],
GLU	123	CD	2	3	2[C],
GLU	123	CG	1	3	1[C],
SER	148	OG	24	3	5[O], 4[N], 15[C],
ASN	149	ND2	25	3	5[O], 4[N], 16[C],
ASN	149	CG	20	3	12[C], 3[N], 5[O],
ASN	149	OD1	21	3	4[N], 5[O], 12[C],
GLN	170	CG	29	3	19[C], 4[N], 6[O],
GLN	170	CD	34	3	4[N], 8[O], 22[C],
GLN	170	OE1	36	3	4[N], 10[O], 22[C],
GLN	170	NE2	33	3	21[C], 4[N], 8[O],
VAL	171	CG1	3	3	1[O], 2[N],
PHE	172	CD1	23	3	9[C], 10[O], 2[P], 2[N],
PHE	172	CG	6	3	1[O], 5[C],
PHE	172	CZ	3	3	3[O],
PHE	172	CE1	18	3	6[C], 8[O], 4[P],
GLU	194	CG	2	3	1[C], 1[O],
GLU	194	OE2	4	3	2[O], 2[C],
GLU	194	CD	6	3	2[C], 2[O], 2[N],
GLU	194	OE1	9	3	2[O], 2[N], 5[C],
TYR	196	CE2	27	3	7[O], 4[N], 16[C],
TYR	196	CG	42	3	13[O], 2[P], 4[N], 23[C],
TYR	196	CE1	32	3	16[C], 11[O], 1[P], 4[N],
TYR	196	CD2	32	3	4[N], 8[O], 20[C],
TYR	196	CD1	42	3	23[C], 4[N], 2[P], 13[O],
TYR	196	CZ	27	3	7[O], 4[N], 16[C],
SER	197	OG	55	3	26[C], 23[O], 2[N], 4[P],
PRO	198	CG	38	3	14[C], 2[N], 4[P], 18[O],
PRO	198	CD	47	3	21[O], 2[N], 4[P], 20[C],
LEU	199	CD2	38	3	16[C], 10[N], 2[P], 10[O],
LEU	199	CD1	54	3	18[O], 4[P], 10[N], 22[C],
LEU	199	CG	48	3	10[N], 4[P], 12[O], 22[C],
THR	201	OG1	27	3	18[O], 4[P], 5[C],
THR	201	CG2	43	3	4[P], 1[N], 20[O], 18[C],
LYS	203	CD	2	3	2[O],
LYS	203	NZ	1	3	1[O],
LYS	203	CG	3	3	2[O], 1[C],
LYS	203	CE	2	3	2[O],
ILE	204	CG2	4	3	1[P], 3[O],
ILE	204	CD1	3	3	2[O], 1[P],
PHE	205	CE1	19	3	2[O], 8[N], 9[C],
PHE	205	CE2	32	3	18[C], 6[O], 8[N],
PHE	205	CZ	26	3	5[O], 8[N], 1[P], 12[C],
PHE	205	CD2	30	3	5[O], 9[N], 16[C],
PHE	205	CD1	16	3	6[N], 1[O], 9[C],
PHE	205	CG	20	3	11[C], 8[N], 1[O],
THR	220	OG1	12	3	6[C], 6[N],
THR	220	CG2	7	3	4[N], 3[C],
GLN	223	NE2	2	3	2[N],
GLN	223	CD	2	3	2[N],
GLN	223	CG	5	3	3[N], 2[C],
GLN	223	OE1	2	3	2[N],
LEU	226	CD2	10	3	3[C], 3[N], 1[P], 3[O],
LEU	226	CG	6	3	2[O], 4[N],
LEU	226	CD1	12	3	3[O], 1[P], 4[N], 4[C],
LEU	237	CD2	21	3	10[C], 1[N], 1[P], 9[O],
LEU	237	CD1	21	3	12[C], 7[O], 2[N],
LEU	237	CG	21	3	9[O], 1[N], 11[C],
PRO	238	CD	21	3	5[C], 2[N], 2[P], 12[O],
PRO	238	CG	29	3	11[C], 11[O], 2[P], 5[N],
LYS	239	CD	63	3	31[O], 6[P], 4[N], 22[C],
LYS	239	CG	65	3	6[P], 4[N], 32[O], 23[C],
LYS	239	CE	51	3	17[C], 6[P], 2[N], 26[O],
LYS	239	NZ	43	3	5[P], 3[N], 22[O], 13[C],
SER	240	OG	44	3	12[O], 10[N], 2[P], 20[C],
VAL	241	CG1	14	3	2[P], 8[O], 4[C],
VAL	241	CG2	20	3	7[C], 10[O], 1[N], 2[P],
THR	242	CG2	11	3	8[O], 2[P], 1[C],
THR	242	OG1	27	3	11[C], 6[N], 2[P], 8[O],
PRO	243	CD	2	3	2[O],
ARG	245	CG	37	3	2[P], 10[N], 10[O], 15[C],
ARG	245	NE	42	3	18[C], 10[N], 2[P], 12[O],
ARG	245	CD	42	3	2[P], 10[N], 12[O], 18[C],
ARG	245	CZ	42	3	18[C], 2[P], 10[N], 12[O],
ILE	246	CG1	8	3	1[P], 2[N], 4[O], 1[C],
ILE	246	CD1	2	3	2[O],
GLU	248	OE2	20	3	10[C], 10[N],
GLU	248	OE1	17	3	8[N], 9[C],
GLU	248	CG	13	3	6[N], 7[C],
GLU	248	CD	18	3	10[C], 8[N],
ASN	249	OD1	25	3	10[N], 3[O], 12[C],
ASN	249	ND2	46	3	20[C], 12[O], 4[P], 10[N],
ASN	249	CG	28	3	10[N], 5[O], 13[C],
LYS	274	CG	1	3	1[O],
PRO	278	CG	1	3	1[O],
PHE	283	CE2	1	3	1[O],
PHE	283	CZ	1	3	1[O],
Total = 166


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