Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C8_S1
Complex: 3NZ_A_3(4QBK) / Model_40(4QBK/A) = [6.4]	Download	1209.46	28.30	MKMIVGLGNPGTKYQYTKHNIGFMVVDKIAREHQATFKKNPFEAEVAEFFHNGEKILLVKPQTFMNESGRAVGPLMTYFGIYPEELVVIYDDLDLAVGKIRLRQKGSAGGHNGIKSIISHLNTNVFDRIKVGIGRPEGKKTVVQHVLSPFSKENQPLIEESMCQSVKAVEYLIEGHSFVDAMNRFN
Complex: URI_A_2(4JX9) / Model_25(4JX9/A) = [4.1]	Download	667.03	38.08	MKMIVGLGNPGTKYQYTKHNIGFMVVDKIAREHQATFKKNPFEAEVAEFFHNGEKILLVKPQTFMNESGRAVGPLMTYFGIYPEELVVIYDDLDLAVGKIRLRQKGSAGGHNGIKSIISHLNTNVFDRIKVGIGRPEGKKTVVQHVLSPFSKENQPLIEESMCQSVKAVEYLIEGHSFVDAMNRFN
Consensus [pKd Mean = 5.25]	-	938 (s=271)	33 (s=4)	MKMIVGLGNPGTKYQYTKHNIGFMVVDKIAREHQATFKKNPFEAEVAEFFHNGEKILLVKPQTFMNESGRAVGPLMTYFGIYPEELVVIYDDLDLAVGKIRLRQKGSAGGHNGIKSIISHLNTNVFDRIKVGIGRPEGKKTVVQHVLSPFSKENQPLIEESMCQSVKAVEYLIEGHSFVDAMNRFN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	9	OD1	34	2	22[C], 8[O], 4[N],
ASN	9	ND2	38	2	4[N], 23[C], 11[O],
ASN	9	CG	33	2	8[O], 21[C], 4[N],
PRO	10	CD	17	2	10[C], 4[O], 3[N],
PRO	10	CG	2	2	1[N], 1[C],
LYS	13	CD	1	2	1[O],
TYR	14	CG	19	2	2[N], 14[C], 3[O],
TYR	14	CD1	23	2	2[N], 4[O], 17[C],
TYR	14	CZ	28	2	7[O], 18[C], 3[N],
TYR	14	CE2	23	2	2[N], 5[O], 16[C],
TYR	14	CD2	21	2	2[N], 4[O], 15[C],
TYR	14	CE1	29	2	6[O], 19[C], 4[N],
THR	17	OG1	2	2	2[O],
LYS	18	CE	5	2	2[C], 1[O], 2[N],
LYS	18	NZ	4	2	2[C], 2[N],
HIS	19	ND1	29	2	5[N], 8[O], 16[C],
HIS	19	NE2	37	2	23[C], 8[O], 6[N],
HIS	19	CG	32	2	8[O], 19[C], 5[N],
HIS	19	CD2	38	2	6[N], 24[C], 8[O],
HIS	19	CE1	33	2	19[C], 8[O], 6[N],
ASN	20	OD1	3	2	1[C], 2[O],
THR	63	OG1	1	2	1[O],
PHE	64	CE1	17	2	3[N], 11[C], 3[O],
PHE	64	CE2	25	2	3[N], 16[C], 6[O],
PHE	64	CG	26	2	3[N], 17[C], 6[O],
PHE	64	CD1	19	2	3[O], 13[C], 3[N],
PHE	64	CZ	18	2	3[N], 12[C], 3[O],
PHE	64	CD2	27	2	3[N], 7[O], 17[C],
MET	65	SD	20	2	3[N], 5[O], 12[C],
MET	65	CG	29	2	7[O], 18[C], 4[N],
MET	65	CE	21	2	6[O], 12[C], 3[N],
ASN	66	ND2	25	2	4[N], 15[C], 6[O],
ASN	66	CG	27	2	4[N], 7[O], 16[C],
ASN	66	OD1	30	2	7[O], 19[C], 4[N],
GLU	67	CD	3	2	2[O], 1[N],
GLU	67	CG	5	2	1[N], 2[C], 2[O],
GLU	67	OE2	3	2	2[O], 1[C],
GLU	67	OE1	2	2	2[O],
SER	68	OG	3	2	1[C], 1[O], 1[N],
ASP	91	CG	10	2	2[N], 3[O], 5[C],
ASP	91	OD1	7	2	2[O], 3[C], 2[N],
ASP	91	OD2	14	2	2[N], 4[O], 8[C],
LEU	93	CD1	13	2	7[C], 1[O], 5[N],
LEU	93	CG	12	2	5[N], 1[O], 6[C],
LEU	93	CD2	12	2	5[N], 1[O], 6[C],
ASP	94	OD2	1	2	1[N],
ASP	94	CG	1	2	1[N],
ASP	94	OD1	1	2	1[N],
HIS	111	CG	17	2	6[N], 3[O], 8[C],
HIS	111	CE1	17	2	5[O], 9[C], 3[N],
HIS	111	ND1	16	2	9[C], 3[O], 4[N],
HIS	111	CD2	16	2	3[O], 8[C], 5[N],
HIS	111	NE2	17	2	9[C], 5[O], 3[N],
ASN	112	ND2	36	2	7[N], 8[O], 21[C],
ASN	112	OD1	28	2	6[O], 15[C], 7[N],
ASN	112	CG	33	2	8[O], 19[C], 6[N],
ILE	114	CD1	2	2	1[N], 1[C],
LYS	115	CD	1	2	1[O],
LYS	115	NZ	1	2	1[O],
ILE	133	CG1	2	2	1[C], 1[N],
ILE	133	CD1	3	2	2[N], 1[C],
ARG	135	CD	1	2	1[N],
ARG	135	CZ	1	2	1[N],
ARG	135	NE	1	2	1[N],
ARG	135	CG	1	2	1[N],
LYS	139	CD	4	2	2[C], 2[N],
LYS	139	CE	5	2	3[N], 2[C],
LYS	139	CG	5	2	2[C], 3[N],
LYS	139	NZ	3	2	1[C], 2[N],
VAL	142	CG2	12	2	6[C], 1[O], 5[N],
VAL	142	CG1	20	2	5[N], 11[C], 4[O],
VAL	143	CG1	33	2	5[N], 7[O], 21[C],
VAL	143	CG2	34	2	8[O], 20[C], 6[N],
GLN	144	CG	1	2	1[C],
VAL	146	CG2	32	2	7[O], 20[C], 5[N],
VAL	146	CG1	23	2	6[N], 6[O], 11[C],
LEU	147	CD2	39	2	5[N], 10[O], 24[C],
LEU	147	CG	39	2	24[C], 10[O], 5[N],
LEU	147	CD1	39	2	4[N], 11[O], 24[C],
Total = 79


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