Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NACID_C_3(3VA3) / Model_16(3VA3/A) = [7.6]	Download	-	-	MEKSVTQENSVPVIGQRFRGFLPVVVDVETAGFNAQTDALLEIACIPIVYDAQGQFVPGPAFHAHINPFEGANLDRRSLDFIGIDPFNPMRIAMAEDERTALRRIFKSVNEVRKQQHCTHAVLVGHNAHFDLGFLQAAIARSGTKNQNPFHSFSVMDTVTLSAVMFGQTVLAKACIQAGIEFDGKEAHSALYDTQKTAELFCYILNKLSPYLLDSLVAAS
Consensus [pKd Mean = 7.60]	-	0 (s=0)	0 (s=0)	MEKSVTQENSVPVIGQRFRGFLPVVVDVETAGFNAQTDALLEIACIPIVYDAQGQFVPGPAFHAHINPFEGANLDRRSLDFIGIDPFNPMRIAMAEDERTALRRIFKSVNEVRKQQHCTHAVLVGHNAHFDLGFLQAAIARSGTKNQNPFHSFSVMDTVTLSAVMFGQTVLAKACIQAGIEFDGKEAHSALYDTQKTAELFCYILNKLSPYLLDSLVAAS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	27	CB	1	1	1[O],
ASP	27	CG	3	1	2[O], 1[P],
ASP	27	OD1	9	1	1[P], 4[O], 4[C],
ASP	27	OD2	4	1	2[O], 1[P], 1[C],
VAL	28	CG1	2	1	2[C],
VAL	28	C	8	1	3[C], 4[O], 1[P],
VAL	28	N	3	1	2[O], 1[C],
VAL	28	CA	1	1	1[C],
VAL	28	O	12	1	1[P], 5[O], 6[C],
GLU	29	CG	6	1	3[O], 3[C],
GLU	29	N	6	1	3[C], 3[O],
GLU	29	OE1	9	1	5[O], 1[P], 3[C],
GLU	29	C	6	1	2[O], 4[C],
GLU	29	OE2	14	1	6[C], 1[N], 6[O], 1[P],
GLU	29	CB	7	1	4[C], 3[O],
GLU	29	CA	8	1	4[O], 4[C],
GLU	29	O	3	1	1[O], 2[C],
GLU	29	CD	10	1	5[O], 1[P], 4[C],
THR	30	O	7	1	4[C], 3[O],
THR	30	CG2	6	1	4[C], 2[O],
THR	30	OG1	8	1	2[O], 5[C], 1[N],
THR	30	CA	7	1	5[C], 2[O],
THR	30	N	8	1	5[C], 3[O],
THR	30	C	6	1	2[O], 4[C],
THR	30	CB	7	1	5[C], 2[O],
ALA	31	C	1	1	1[C],
ALA	31	CA	1	1	1[C],
ALA	31	N	3	1	1[O], 2[C],
GLY	32	CA	7	1	3[O], 4[C],
GLY	32	N	3	1	2[C], 1[O],
GLY	32	O	10	1	3[O], 1[N], 6[C],
GLY	32	C	8	1	4[O], 4[C],
PHE	33	CG	25	1	5[O], 14[C], 6[N],
PHE	33	O	3	1	1[O], 2[C],
PHE	33	CZ	36	1	8[O], 17[C], 11[N],
PHE	33	CE2	33	1	8[O], 9[N], 16[C],
PHE	33	CE1	35	1	8[N], 20[C], 7[O],
PHE	33	CD1	28	1	6[O], 8[N], 14[C],
PHE	33	CA	8	1	1[N], 4[C], 3[O],
PHE	33	CD2	27	1	7[O], 7[N], 13[C],
PHE	33	C	6	1	3[C], 3[O],
PHE	33	CB	13	1	3[N], 7[C], 3[O],
PHE	33	N	7	1	5[C], 2[O],
ASN	34	CB	4	1	1[O], 3[C],
ASN	34	CG	1	1	1[O],
ASN	34	ND2	4	1	1[P], 2[O], 1[C],
ASN	34	CA	3	1	2[C], 1[O],
ASN	34	N	6	1	3[O], 3[C],
ASP	38	CB	1	1	1[C],
ASP	38	CG	3	1	2[C], 1[O],
ASP	38	OD2	5	1	2[O], 3[C],
ASP	38	OD1	2	1	1[C], 1[O],
LEU	41	CD1	1	1	1[O],
ASP	75	OD1	2	1	1[O], 1[C],
ASP	75	CG	2	1	1[C], 1[O],
ASP	75	CB	2	1	1[O], 1[C],
ASP	75	OD2	7	1	2[O], 5[C],
ARG	77	C	3	1	1[O], 1[N], 1[C],
ARG	77	O	3	1	1[C], 1[N], 1[O],
ARG	77	CA	1	1	1[O],
ARG	77	CB	2	1	1[N], 1[O],
ARG	77	NE	2	1	1[N], 1[O],
ARG	77	CD	5	1	1[O], 3[C], 1[N],
ARG	77	CZ	2	1	1[O], 1[N],
SER	78	CB	8	1	4[C], 2[N], 2[O],
SER	78	O	7	1	1[N], 4[C], 2[O],
SER	78	C	6	1	2[O], 4[C],
SER	78	OG	9	1	3[O], 4[C], 2[N],
SER	78	N	4	1	1[O], 1[N], 2[C],
SER	78	CA	7	1	1[O], 2[N], 4[C],
LEU	79	N	1	1	1[O],
PHE	81	CZ	19	1	2[N], 10[C], 6[O], 1[P],
PHE	81	CD1	20	1	10[C], 2[N], 1[P], 7[O],
PHE	81	CG	13	1	8[C], 2[N], 3[O],
PHE	81	N	1	1	1[O],
PHE	81	CA	3	1	1[C], 1[N], 1[O],
PHE	81	CE2	12	1	1[P], 4[O], 2[N], 5[C],
PHE	81	CE1	20	1	1[P], 7[O], 2[N], 10[C],
PHE	81	CD2	11	1	2[O], 7[C], 2[N],
PHE	81	CB	11	1	2[N], 7[C], 2[O],
ILE	82	CG1	3	1	1[O], 2[C],
ILE	82	CD1	3	1	2[C], 1[O],
ILE	82	CB	3	1	1[O], 2[C],
ILE	82	CA	3	1	2[C], 1[O],
ILE	82	CG2	12	1	4[O], 7[C], 1[N],
ILE	82	N	3	1	1[O], 2[C],
ILE	84	CD1	1	1	1[O],
HIS	126	CD2	10	1	1[P], 5[O], 4[C],
HIS	126	O	11	1	4[O], 1[N], 6[C],
HIS	126	ND1	3	1	2[O], 1[P],
HIS	126	CB	6	1	3[O], 1[P], 2[C],
HIS	126	NE2	9	1	1[P], 5[O], 3[C],
HIS	126	CE1	4	1	1[P], 3[O],
HIS	126	CA	3	1	2[C], 1[O],
HIS	126	C	8	1	5[C], 3[O],
HIS	126	CG	7	1	4[O], 1[P], 2[C],
ASN	127	CB	13	1	3[O], 9[C], 1[N],
ASN	127	N	3	1	1[O], 2[C],
ASN	127	O	7	1	5[C], 1[N], 1[O],
ASN	127	ND2	23	1	13[C], 2[N], 1[P], 7[O],
ASN	127	CG	17	1	2[N], 9[C], 1[P], 5[O],
ASN	127	OD1	7	1	4[O], 1[N], 2[C],
ASN	127	C	5	1	3[C], 1[N], 1[O],
ASN	127	CA	5	1	1[N], 3[C], 1[O],
PHE	130	CE2	16	1	3[O], 11[C], 2[N],
PHE	130	N	2	1	2[C],
PHE	130	CB	10	1	1[N], 8[C], 1[O],
PHE	130	CG	16	1	4[O], 2[N], 10[C],
PHE	130	CD1	15	1	10[C], 1[N], 4[O],
PHE	130	CZ	21	1	4[O], 3[N], 14[C],
PHE	130	CA	6	1	1[N], 5[C],
PHE	130	CD2	14	1	4[O], 2[N], 8[C],
PHE	130	CE1	17	1	4[O], 1[P], 11[C], 1[N],
ASP	131	OD2	6	1	2[O], 4[C],
ASP	131	N	1	1	1[C],
ASP	131	CG	3	1	1[O], 2[C],
ASP	131	OD1	6	1	1[O], 5[C],
VAL	159	CG2	5	1	1[P], 4[O],
THR	169	CB	1	1	1[O],
THR	169	O	3	1	1[P], 2[O],
THR	169	OG1	4	1	2[O], 1[P], 1[C],
THR	169	CG2	1	1	1[O],
THR	169	C	3	1	3[O],
VAL	170	CB	8	1	4[O], 1[P], 3[C],
VAL	170	C	4	1	1[P], 3[O],
VAL	170	CG1	8	1	4[O], 1[P], 3[C],
VAL	170	N	4	1	1[C], 3[O],
VAL	170	O	1	1	1[O],
VAL	170	CA	8	1	4[O], 1[P], 3[C],
VAL	170	CG2	10	1	3[C], 2[P], 5[O],
LEU	171	CG	3	1	1[P], 2[O],
LEU	171	CD2	5	1	1[C], 3[O], 1[P],
LEU	171	CD1	1	1	1[O],
LEU	171	O	1	1	1[O],
LEU	171	CA	4	1	3[O], 1[P],
LEU	171	C	2	1	1[P], 1[O],
LEU	171	N	6	1	1[C], 1[P], 4[O],
LEU	171	CB	6	1	1[C], 4[O], 1[P],
ALA	172	N	3	1	2[O], 1[P],
ALA	187	O	1	1	1[O],
ALA	187	C	1	1	1[O],
HIS	188	CA	1	1	1[O],
HIS	188	C	1	1	1[O],
HIS	188	O	3	1	1[P], 2[O],
SER	189	O	1	1	1[O],
ASP	193	CB	1	1	1[O],
ASP	193	OD1	1	1	1[O],
ASP	193	CG	3	1	2[O], 1[P],
ASP	193	OD2	6	1	4[O], 1[P], 1[C],
Total = 149


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