Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: ANP_A_3(4XFJ) / Model_2(4XFJ/A) = [4.9]	Download	1427.97	22.37	MSKEKVILAYSGGLDTSVAITWLKKDYDVVAVCMDVGEGKDLDFIHDKALKVGAVESYVIDVKDEFATDYVLVAHQSHAYYEQKYPLVSALSRPLISKKLVEIAHQIGATTIAHGCTGKGNDQVRFEVSIAALDLNLKVIAPVREWKWSREEEIYYAKENGVPVPADLDNPYSVDQNLWGRANECGILENPWNQAPEEAFGITTSPEQAPDMPEYIEIEFSEGVPVSLNGEVLKLADLIQKLNEIAGKHGVGRIDHVENRLVGIKSREIYECPGAVTLLTAHKEIEDLTLVREVAHFKPIIENELSNLIYNALWFSSATQALIAYIKETQKVVNGTAKVKLYKGSAQVVARKSPSSLYDENLATYTSADTFDQDAAVGFIKLWGLPTKVHSEVQKSAK
Complex: ASP_A_3(2NZ2) / Model_60(2NZ2/A) = [4.1]	Download	9582.77	32.23	MSKEKVILAYSGGLDTSVAITWLKKDYDVVAVCMDVGEGKDLDFIHDKALKVGAVESYVIDVKDEFATDYVLVAHQSHAYYEQKYPLVSALSRPLISKKLVEIAHQIGATTIAHGCTGKGNDQVRFEVSIAALDLNLKVIAPVREWKWSREEEIYYAKENGVPVPADLDNPYSVDQNLWGRANECGILENPWNQAPEEAFGITTSPEQAPDMPEYIEIEFSEGVPVSLNGEVLKLADLIQKLNEIAGKHGVGRIDHVENRLVGIKSREIYECPGAVTLLTAHKEIEDLTLVREVAHFKPIIENELSNLIYNALWFSSATQALIAYIKETQKVVNGTAKVKLYKGSAQVVARKSPSSLYDENLATYTSADTFDQDAAVGFIKLWGLPTKVHSEVQKSAK
Consensus [pKd Mean = 4.50]	-	5505 (s=4077)	27 (s=4)	MSKEKVILAYSGGLDTSVAITWLKKDYDVVAVCMDVGEGKDLDFIHDKALKVGAVESYVIDVKDEFATDYVLVAHQSHAYYEQKYPLVSALSRPLISKKLVEIAHQIGATTIAHGCTGKGNDQVRFEVSIAALDLNLKVIAPVREWKWSREEEIYYAKENGVPVPADLDNPYSVDQNLWGRANECGILENPWNQAPEEAFGITTSPEQAPDMPEYIEIEFSEGVPVSLNGEVLKLADLIQKLNEIAGKHGVGRIDHVENRLVGIKSREIYECPGAVTLLTAHKEIEDLTLVREVAHFKPIIENELSNLIYNALWFSSATQALIAYIKETQKVVNGTAKVKLYKGSAQVVARKSPSSLYDENLATYTSADTFDQDAAVGFIKLWGLPTKVHSEVQKSAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	8	CD1	8	2	3[O], 1[N], 4[C],
LEU	8	CG	7	2	1[N], 4[C], 2[O],
LEU	8	CD2	3	2	2[O], 1[C],
TYR	10	CD1	9	2	4[C], 2[N], 3[O],
TYR	10	CG	8	2	5[C], 2[N], 1[O],
TYR	10	CD2	4	2	2[N], 2[C],
SER	11	OG	31	2	12[O], 6[N], 3[P], 10[C],
ASP	15	OD2	13	2	9[O], 1[N], 2[P], 1[C],
ASP	15	CG	9	2	6[O], 2[P], 1[N],
ASP	15	OD1	6	2	1[N], 2[P], 3[O],
THR	16	CG2	26	2	3[P], 9[C], 4[N], 10[O],
THR	16	OG1	21	2	2[P], 8[C], 3[N], 8[O],
VAL	32	CG1	4	2	2[N], 2[C],
VAL	32	CG2	1	2	1[C],
CYS	33	SG	9	2	4[C], 5[N],
MET	34	SD	10	2	5[N], 5[C],
MET	34	CE	7	2	4[C], 3[N],
MET	34	CG	10	2	5[C], 5[N],
ASP	35	OD1	1	2	1[N],
ASP	35	CG	1	2	1[N],
VAL	36	CG2	8	2	3[N], 5[C],
VAL	36	CG1	8	2	5[C], 3[N],
GLU	38	CG	5	2	3[N], 2[C],
GLU	38	CD	5	2	3[N], 2[C],
GLU	38	OE2	6	2	3[C], 3[N],
GLU	38	OE1	5	2	3[N], 2[C],
LEU	42	CD2	3	2	1[C], 2[N],
ILE	45	CG2	4	2	2[N], 2[C],
ILE	45	CD1	3	2	1[C], 2[N],
ILE	60	CG1	1	2	1[N],
VAL	62	CG2	3	2	1[C], 2[N],
SER	89	OG	8	2	3[C], 1[N], 4[O],
SER	92	OG	9	2	2[O], 4[C], 3[N],
ARG	93	NE	23	2	1[P], 11[C], 3[N], 8[O],
ARG	93	CG	10	2	3[N], 4[C], 3[O],
ARG	93	CZ	28	2	5[N], 1[P], 13[C], 9[O],
ARG	93	CD	19	2	5[O], 9[C], 1[P], 4[N],
ILE	96	CD1	19	2	10[C], 5[N], 4[O],
ILE	96	CG1	14	2	8[C], 5[N], 1[O],
ILE	96	CG2	16	2	2[O], 5[N], 9[C],
LEU	100	CG	7	2	3[N], 3[C], 1[O],
LEU	100	CD2	10	2	6[C], 3[N], 1[O],
LEU	100	CD1	5	2	2[N], 2[C], 1[O],
HIS	114	ND1	10	2	5[O], 5[C],
HIS	114	NE2	3	2	1[C], 2[O],
HIS	114	CD2	8	2	3[O], 5[C],
HIS	114	CG	10	2	5[C], 1[N], 4[O],
HIS	114	CE1	9	2	4[O], 5[C],
CYS	116	SG	27	2	2[P], 11[C], 2[N], 12[O],
THR	117	OG1	10	2	5[O], 1[N], 4[C],
THR	117	CG2	19	2	10[O], 5[C], 2[P], 2[N],
LYS	119	CD	1	2	1[O],
LYS	119	CG	2	2	1[O], 1[C],
ASN	121	CG	8	2	1[N], 4[C], 3[O],
ASN	121	ND2	7	2	2[O], 1[N], 4[C],
ASN	121	OD1	4	2	2[O], 2[C],
ASP	122	OD1	16	2	8[O], 1[N], 6[C], 1[P],
ASP	122	OD2	22	2	9[O], 1[P], 9[C], 3[N],
ASP	122	CG	20	2	9[O], 1[P], 9[C], 1[N],
GLN	123	CD	6	2	4[O], 2[C],
GLN	123	CG	9	2	4[C], 1[N], 4[O],
GLN	123	OE1	4	2	1[C], 3[O],
GLN	123	NE2	6	2	4[O], 2[C],
VAL	124	CG2	1	2	1[O],
ARG	125	NE	3	2	2[O], 1[C],
ARG	125	CG	3	2	1[C], 2[O],
ARG	125	CD	3	2	1[C], 2[O],
ARG	125	CZ	5	2	2[C], 1[N], 2[O],
PHE	126	CZ	24	2	1[P], 10[C], 6[N], 7[O],
PHE	126	CE1	18	2	10[C], 4[N], 4[O],
PHE	126	CD2	20	2	8[C], 1[P], 4[N], 7[O],
PHE	126	CG	13	2	2[N], 7[C], 4[O],
PHE	126	CD1	16	2	9[C], 3[N], 4[O],
PHE	126	CE2	24	2	4[N], 10[C], 1[P], 9[O],
PRO	142	CG	2	2	2[O],
PRO	142	CD	2	2	2[O],
VAL	143	CG2	11	2	3[C], 1[P], 1[N], 6[O],
VAL	143	CG1	7	2	5[O], 1[C], 1[N],
GLU	153	OE1	1	2	1[O],
SER	173	OG	15	2	2[N], 3[C], 2[P], 8[O],
VAL	174	CG1	1	2	1[O],
VAL	174	CG2	1	2	1[O],
ASP	175	OD2	15	2	3[N], 4[C], 1[P], 7[O],
ASP	175	CG	19	2	7[O], 3[N], 3[P], 6[C],
ASP	175	OD1	25	2	10[C], 3[P], 4[N], 8[O],
ASN	177	ND2	2	2	2[N],
GLU	184	CD	10	2	5[O], 4[C], 1[N],
GLU	184	OE1	10	2	4[C], 1[N], 5[O],
GLU	184	CG	9	2	1[N], 4[C], 4[O],
GLU	184	OE2	9	2	4[O], 1[N], 4[C],
CYS	185	SG	7	2	1[N], 4[C], 2[O],
GLU	258	CD	2	2	1[O], 1[C],
GLU	258	OE2	3	2	2[C], 1[O],
GLU	258	CG	1	2	1[O],
GLU	258	OE1	1	2	1[O],
ARG	260	CG	5	2	3[O], 2[C],
ARG	260	CZ	9	2	4[O], 4[C], 1[N],
ARG	260	NE	9	2	4[O], 4[C], 1[N],
ARG	260	CD	7	2	4[C], 3[O],
SER	266	OG	4	2	1[O], 3[C],
GLU	268	CD	5	2	3[C], 2[O],
GLU	268	CG	3	2	1[O], 2[C],
GLU	268	OE2	8	2	3[O], 1[N], 4[C],
GLU	268	OE1	3	2	1[O], 2[C],
TYR	310	CD1	1	2	1[O],
TYR	310	CE2	1	2	1[O],
TYR	310	CZ	2	2	1[C], 1[O],
TYR	310	CE1	2	2	1[O], 1[C],
Total = 108


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