Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: NDP_C_3(1A4I) / Model_8(1A4I/A) = [10.1]	Download	2003.69	21.03	MALVLDGRALAKQIEENLLVRVEALKAKTGRTPILATILVGDDGASATYVRMKGNACRRVGMDSLKIELPQETTTEQLLAEIEKLNANPDVHGILLQHPVPAQIDERACFDAISLAKDVDGVTCLGFGRMAMGEAAYGSATPAGIMTILKENNIEIAGKHAVVVGRSAILGKPMAMMLLQANATVTICHSRTQNLPELVKQADIIVGAVGKAELIQKDWIKQGAVVVDAGFHPRDGGGVGDIQLQGIEEIASAYTPVPGGVGPMTITTLIRQTVEAAEKALG
Complex: NAP_D_4(1DIB) / Model_27(1DIB/B) = [8.9]	Download	1999.26	20.03	MALVLDGRALAKQIEENLLVRVEALKAKTGRTPILATILVGDDGASATYVRMKGNACRRVGMDSLKIELPQETTTEQLLAEIEKLNANPDVHGILLQHPVPAQIDERACFDAISLAKDVDGVTCLGFGRMAMGEAAYGSATPAGIMTILKENNIEIAGKHAVVVGRSAILGKPMAMMLLQANATVTICHSRTQNLPELVKQADIIVGAVGKAELIQKDWIKQGAVVVDAGFHPRDGGGVGDIQLQGIEEIASAYTPVPGGVGPMTITTLIRQTVEAAEKALG
Complex: L34_A_6(4B4V) / Model_2(4B4V/A) = [7.5]	Download	1369.15	38.67	MALVLDGRALAKQIEENLLVRVEALKAKTGRTPILATILVGDDGASATYVRMKGNACRRVGMDSLKIELPQETTTEQLLAEIEKLNANPDVHGILLQHPVPAQIDERACFDAISLAKDVDGVTCLGFGRMAMGEAAYGSATPAGIMTILKENNIEIAGKHAVVVGRSAILGKPMAMMLLQANATVTICHSRTQNLPELVKQADIIVGAVGKAELIQKDWIKQGAVVVDAGFHPRDGGGVGDIQLQGIEEIASAYTPVPGGVGPMTITTLIRQTVEAAEKALG
Complex: 9L9_A_6(4B4W) / Model_3(4B4W/A) = [6.9]	Download	1321.47	38.31	MALVLDGRALAKQIEENLLVRVEALKAKTGRTPILATILVGDDGASATYVRMKGNACRRVGMDSLKIELPQETTTEQLLAEIEKLNANPDVHGILLQHPVPAQIDERACFDAISLAKDVDGVTCLGFGRMAMGEAAYGSATPAGIMTILKENNIEIAGKHAVVVGRSAILGKPMAMMLLQANATVTICHSRTQNLPELVKQADIIVGAVGKAELIQKDWIKQGAVVVDAGFHPRDGGGVGDIQLQGIEEIASAYTPVPGGVGPMTITTLIRQTVEAAEKALG
Consensus [pKd Mean = 8.35]	-	1673 (s=328)	29 (s=9)	MALVLDGRALAKQIEENLLVRVEALKAKTGRTPILATILVGDDGASATYVRMKGNACRRVGMDSLKIELPQETTTEQLLAEIEKLNANPDVHGILLQHPVPAQIDERACFDAISLAKDVDGVTCLGFGRMAMGEAAYGSATPAGIMTILKENNIEIAGKHAVVVGRSAILGKPMAMMLLQANATVTICHSRTQNLPELVKQADIIVGAVGKAELIQKDWIKQGAVVVDAGFHPRDGGGVGDIQLQGIEEIASAYTPVPGGVGPMTITTLIRQTVEAAEKALG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	8	NE	4	4	2[O], 2[C],
ARG	8	CZ	11	4	4[O], 7[C],
ARG	8	CG	3	4	2[O], 1[C],
ARG	8	CD	2	4	2[O],
ASP	43	OD2	2	4	1[C], 1[N],
ASP	43	OD1	1	4	1[N],
SER	46	OG	11	4	6[C], 1[O], 4[N],
THR	48	OG1	7	4	4[O], 3[C],
THR	48	CG2	22	4	15[C], 5[O], 2[N],
TYR	49	CE1	58	4	14[O], 9[N], 35[C],
TYR	49	CE2	63	4	12[O], 12[N], 39[C],
TYR	49	CG	58	4	11[N], 11[O], 36[C],
TYR	49	CD2	62	4	36[C], 13[O], 13[N],
TYR	49	CZ	61	4	10[N], 13[O], 38[C],
TYR	49	CD1	55	4	9[N], 11[O], 35[C],
VAL	50	CG2	9	4	3[C], 2[O], 4[N],
MET	52	SD	39	4	24[C], 3[N], 12[O],
MET	52	CG	27	4	6[O], 2[N], 19[C],
MET	52	CE	38	4	11[O], 3[N], 24[C],
LYS	53	CG	25	4	5[O], 6[N], 14[C],
LYS	53	CD	35	4	4[O], 12[N], 19[C],
LYS	53	CE	44	4	26[C], 6[O], 12[N],
LYS	53	NZ	42	4	5[O], 12[N], 25[C],
LEU	95	CD2	24	4	4[O], 10[N], 10[C],
LEU	95	CG	21	4	4[O], 9[N], 8[C],
LEU	95	CD1	24	4	4[O], 10[N], 10[C],
LEU	96	CG	6	4	2[C], 4[N],
LEU	96	CD2	2	4	2[N],
LEU	96	CD1	2	4	2[N],
GLN	97	CG	30	4	14[C], 12[N], 4[O],
GLN	97	NE2	42	4	12[N], 5[O], 25[C],
GLN	97	OE1	34	4	18[C], 4[O], 12[N],
GLN	97	CD	36	4	4[O], 12[N], 20[C],
HIS	98	CG	24	4	12[C], 10[N], 2[O],
HIS	98	CD2	28	4	3[O], 12[N], 13[C],
HIS	98	ND1	21	4	9[N], 2[O], 10[C],
HIS	98	NE2	21	4	10[N], 11[C],
HIS	98	CE1	16	4	8[C], 2[O], 6[N],
PRO	99	CD	16	4	7[N], 9[C],
PRO	99	CG	7	4	4[N], 3[C],
VAL	100	CG1	1	4	1[N],
GLU	106	CG	2	4	2[N],
GLU	106	OE1	8	4	3[C], 5[N],
GLU	106	CD	7	4	2[C], 5[N],
GLU	106	OE2	10	4	6[N], 4[C],
PHE	110	CE1	13	4	7[N], 6[C],
PHE	110	CD1	8	4	6[N], 2[C],
PHE	110	CE2	9	4	6[N], 3[C],
PHE	110	CD2	4	4	2[C], 2[N],
PHE	110	CG	4	4	2[C], 2[N],
PHE	110	CZ	16	4	8[C], 8[N],
ILE	113	CD1	2	4	2[N],
ASP	120	OD2	26	4	10[N], 4[O], 12[C],
ASP	120	CG	25	4	11[C], 4[O], 10[N],
ASP	120	OD1	26	4	4[O], 11[N], 11[C],
VAL	122	CG1	16	4	8[C], 6[N], 2[O],
VAL	122	CG2	6	4	2[C], 4[N],
SER	139	OG	13	4	1[O], 4[N], 8[C],
THR	141	OG1	69	4	42[C], 14[N], 13[O],
THR	141	CG2	59	4	37[C], 1[P], 8[N], 13[O],
PRO	142	CD	10	4	2[O], 8[C],
ILE	145	CD1	4	4	1[N], 2[O], 1[C],
VAL	164	CG2	10	4	6[C], 4[N],
VAL	164	CG1	32	4	17[C], 10[N], 5[O],
ARG	166	NE	32	4	12[C], 2[P], 4[N], 14[O],
ARG	166	CG	32	4	12[C], 2[P], 4[N], 14[O],
ARG	166	CD	26	4	12[O], 4[N], 8[C], 2[P],
ARG	166	CZ	23	4	11[O], 2[N], 2[P], 8[C],
SER	167	OG	52	4	22[O], 2[N], 24[C], 4[P],
ILE	169	CG1	49	4	12[N], 13[O], 20[C], 4[P],
ILE	169	CD1	44	4	19[C], 2[P], 11[O], 12[N],
ILE	169	CG2	58	4	12[N], 15[O], 2[P], 29[C],
LEU	170	CD1	48	4	25[C], 3[P], 4[N], 16[O],
LEU	170	CG	37	4	2[N], 10[O], 2[P], 23[C],
LEU	170	CD2	33	4	2[P], 17[C], 5[N], 9[O],
LYS	172	CE	2	4	2[O],
LYS	172	CG	1	4	1[O],
LYS	172	CD	1	4	1[O],
LYS	172	NZ	1	4	1[O],
PRO	173	CD	1	4	1[O],
ILE	187	CG2	2	4	2[O],
CYS	188	SG	5	4	2[C], 3[N],
HIS	189	CG	35	4	12[O], 6[N], 2[P], 15[C],
HIS	189	CE1	14	4	2[N], 8[O], 2[C], 2[P],
HIS	189	CD2	23	4	10[O], 2[N], 9[C], 2[P],
HIS	189	ND1	30	4	2[P], 12[C], 6[N], 10[O],
HIS	189	NE2	11	4	2[P], 1[C], 7[O], 1[N],
SER	190	OG	43	4	12[O], 10[N], 19[C], 2[P],
ARG	191	NE	9	4	7[O], 2[P],
ARG	191	CD	9	4	7[O], 2[P],
ARG	191	CZ	5	4	2[P], 3[O],
ARG	191	CG	10	4	2[P], 8[O],
THR	192	CG2	6	4	4[N], 2[C],
THR	192	OG1	11	4	5[C], 4[N], 2[O],
LEU	195	CD2	19	4	9[C], 10[N],
LEU	195	CD1	14	4	8[C], 6[N],
LEU	195	CG	14	4	8[C], 6[N],
VAL	199	CG2	1	4	1[C],
VAL	209	CG2	49	4	26[C], 13[O], 10[N],
VAL	209	CG1	53	4	26[C], 2[P], 15[O], 10[N],
LYS	211	NZ	21	4	2[O], 7[N], 12[C],
LYS	211	CD	30	4	3[O], 10[N], 17[C],
LYS	211	CG	33	4	19[C], 10[N], 4[O],
LYS	211	CE	36	4	7[O], 10[N], 19[C],
LEU	214	CG	18	4	9[C], 9[N],
LEU	214	CD2	22	4	11[C], 1[O], 10[N],
LEU	214	CD1	13	4	7[C], 6[N],
ILE	215	CG1	9	4	4[C], 5[N],
ILE	215	CD1	6	4	2[C], 4[N],
TRP	219	CZ2	1	4	1[N],
TRP	219	CE3	1	4	1[N],
TRP	219	CZ3	8	4	4[C], 4[N],
ASP	228	OD1	10	4	4[O], 6[C],
ASP	228	CG	1	4	1[O],
PHE	231	CG	64	4	6[N], 18[O], 40[C],
PHE	231	CD1	52	4	16[O], 6[N], 30[C],
PHE	231	CE1	41	4	4[N], 14[O], 23[C],
PHE	231	CE2	44	4	4[N], 14[O], 26[C],
PHE	231	CZ	34	4	17[C], 4[N], 13[O],
PHE	231	CD2	58	4	35[C], 17[O], 6[N],
HIS	232	CE1	22	4	1[N], 10[O], 11[C],
HIS	232	NE2	20	4	1[N], 9[O], 10[C],
HIS	232	CD2	16	4	10[C], 6[O],
HIS	232	ND1	17	4	7[O], 10[C],
HIS	232	CG	14	4	5[O], 9[C],
PRO	233	CD	7	4	3[C], 4[O],
PRO	233	CG	7	4	3[C], 4[O],
ASP	241	OD2	39	4	2[P], 20[C], 14[O], 3[N],
ASP	241	OD1	22	4	11[C], 2[N], 9[O],
ASP	241	CG	22	4	11[C], 9[O], 2[N],
PRO	256	CG	2	4	2[O],
VAL	257	CG2	6	4	4[O], 2[C],
VAL	257	CG1	17	4	4[N], 5[O], 8[C],
PRO	258	CG	19	4	7[O], 2[N], 10[C],
PRO	258	CD	15	4	9[C], 4[O], 2[N],
VAL	261	CG2	10	4	6[C], 2[O], 2[N],
VAL	261	CG1	44	4	6[N], 8[O], 30[C],
PRO	263	CD	35	4	23[C], 8[O], 4[N],
PRO	263	CG	25	4	6[O], 4[N], 15[C],
THR	265	CG2	62	4	38[C], 8[O], 16[N],
THR	265	OG1	58	4	36[C], 12[N], 10[O],
ILE	266	CG2	11	4	8[C], 3[O],
ILE	266	CG1	36	4	22[C], 7[N], 7[O],
ILE	266	CD1	37	4	5[N], 9[O], 23[C],
LEU	269	CD2	15	4	4[N], 4[O], 7[C],
LEU	269	CG	8	4	3[C], 2[N], 3[O],
LEU	269	CD1	10	4	2[O], 4[N], 4[C],
Total = 147


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