Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: ITT_A_11(2Q16) / Model_4(2Q16/A) = [8.3]	Download	931.72	-1.50	MVIKFGYLMSTPHWFDQGSLVLASNNKGKVAEFEKLFEQLKLPVEIIPQGHLNIPDAIEDGLSFIENAIIKVRHASKISGKPAMADDSGICVPVLGGAPGIYSARYAGEHGDDAANNAKLLNDLLPFRKNGEAIEGMFVCVLALVTHAEDPLPQIFQGIWHGEILEAPRGENGFGYDPLFWLPELQVSSAELSKEEKNKISHRGQAMQLFRESLQK
Complex: IMP_A_5(3S86) / Model_7(3S86/A) = [6.3]	Download	793.24	-1.68	MVIKFGYLMSTPHWFDQGSLVLASNNKGKVAEFEKLFEQLKLPVEIIPQGHLNIPDAIEDGLSFIENAIIKVRHASKISGKPAMADDSGICVPVLGGAPGIYSARYAGEHGDDAANNAKLLNDLLPFRKNGEAIEGMFVCVLALVTHAEDPLPQIFQGIWHGEILEAPRGENGFGYDPLFWLPELQVSSAELSKEEKNKISHRGQAMQLFRESLQK
Consensus [pKd Mean = 7.30]	-	862 (s=69)	-1 (s=0)	MVIKFGYLMSTPHWFDQGSLVLASNNKGKVAEFEKLFEQLKLPVEIIPQGHLNIPDAIEDGLSFIENAIIKVRHASKISGKPAMADDSGICVPVLGGAPGIYSARYAGEHGDDAANNAKLLNDLLPFRKNGEAIEGMFVCVLALVTHAEDPLPQIFQGIWHGEILEAPRGENGFGYDPLFWLPELQVSSAELSKEEKNKISHRGQAMQLFRESLQK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ALA	23	O	4	2	1[P], 3[O],
ALA	23	C	3	2	1[P], 2[O],
SER	24	C	4	2	1[P], 3[O],
SER	24	N	3	2	2[O], 1[P],
SER	24	CA	5	2	1[P], 4[O],
SER	24	OG	3	2	1[P], 2[O],
SER	24	CB	5	2	1[P], 4[O],
SER	24	O	3	2	1[P], 2[O],
ASN	25	CA	4	2	3[O], 1[P],
ASN	25	CB	3	2	2[O], 1[P],
ASN	25	C	4	2	3[O], 1[P],
ASN	25	N	5	2	1[P], 4[O],
ASN	25	CG	2	2	1[P], 1[O],
ASN	25	O	2	2	2[O],
ASN	25	OD1	1	2	1[O],
ASN	25	ND2	2	2	1[P], 1[O],
ASN	26	ND2	10	2	4[C], 2[P], 4[O],
ASN	26	CG	10	2	7[O], 2[P], 1[C],
ASN	26	CB	10	2	2[P], 8[O],
ASN	26	CA	6	2	2[P], 4[O],
ASN	26	OD1	17	2	3[P], 6[C], 7[O], 1[N],
ASN	26	N	6	2	2[P], 4[O],
ASN	26	C	1	2	1[O],
LYS	29	CD	16	2	10[O], 1[N], 1[C], 4[P],
LYS	29	CE	30	2	3[N], 15[O], 4[P], 8[C],
LYS	29	NZ	23	2	4[P], 5[C], 14[O],
LYS	29	CB	1	2	1[O],
LYS	29	CG	6	2	1[C], 1[N], 4[O],
GLU	32	OE2	5	2	2[O], 1[N], 2[C],
GLU	32	OE1	5	2	2[C], 1[N], 2[O],
GLU	32	CD	4	2	2[C], 2[O],
GLN	49	CD	1	2	1[O],
GLN	49	NE2	1	2	1[O],
ASP	56	CB	1	2	1[O],
ASP	56	OD2	5	2	1[P], 4[O],
ASP	56	CG	3	2	1[P], 2[O],
ASP	56	OD1	3	2	1[P], 2[O],
GLU	59	OE1	12	2	9[O], 3[P],
GLU	59	CG	2	2	2[O],
GLU	59	CB	1	2	1[O],
GLU	59	CD	10	2	7[O], 3[P],
GLU	59	OE2	13	2	10[O], 3[P],
LYS	71	CG	4	2	1[P], 3[O],
LYS	71	CB	1	2	1[O],
LYS	71	CE	13	2	10[O], 3[P],
LYS	71	CD	10	2	2[P], 8[O],
LYS	71	NZ	17	2	4[P], 13[O],
ASP	86	OD1	6	2	1[N], 3[O], 1[C], 1[P],
ASP	86	CA	3	2	3[O],
ASP	86	N	1	2	1[O],
ASP	86	CB	2	2	2[O],
ASP	86	O	13	2	10[O], 3[P],
ASP	86	C	8	2	5[O], 3[P],
ASP	86	OD2	7	2	1[C], 1[P], 1[N], 4[O],
ASP	86	CG	3	2	3[O],
ASP	87	N	5	2	2[P], 3[O],
ASP	87	CG	8	2	2[P], 6[O],
ASP	87	O	2	2	2[O],
ASP	87	CB	6	2	2[P], 4[O],
ASP	87	CA	10	2	8[O], 2[P],
ASP	87	C	8	2	2[P], 1[C], 5[O],
ASP	87	OD2	6	2	1[P], 5[O],
ASP	87	OD1	11	2	1[C], 2[P], 8[O],
SER	88	O	31	2	4[N], 12[O], 2[P], 13[C],
SER	88	N	18	2	1[N], 10[O], 5[C], 2[P],
SER	88	CA	21	2	7[O], 4[N], 2[P], 8[C],
SER	88	CB	26	2	8[O], 4[N], 2[P], 12[C],
SER	88	OG	23	2	2[P], 11[C], 4[N], 6[O],
SER	88	C	26	2	4[N], 8[O], 2[P], 12[C],
GLY	89	N	23	2	1[P], 12[C], 4[N], 6[O],
GLY	89	C	15	2	2[O], 4[N], 9[C],
GLY	89	CA	27	2	6[O], 5[N], 16[C],
GLY	89	O	11	2	2[O], 4[N], 5[C],
ILE	90	CG1	20	2	11[C], 3[O], 6[N],
ILE	90	N	11	2	2[N], 2[O], 7[C],
ILE	90	CD1	21	2	8[N], 1[O], 12[C],
ILE	90	CA	2	2	1[C], 1[O],
ILE	90	CB	4	2	1[O], 1[N], 2[C],
GLY	100	O	3	2	1[C], 2[O],
ILE	101	O	3	2	3[O],
ILE	101	C	1	2	1[O],
TYR	102	O	1	2	1[O],
TYR	102	C	1	2	1[O],
SER	103	N	10	2	5[O], 5[C],
SER	103	CA	14	2	9[C], 5[O],
SER	103	OG	13	2	4[O], 1[N], 8[C],
SER	103	C	16	2	6[O], 10[C],
SER	103	O	16	2	7[O], 9[C],
SER	103	CB	20	2	11[C], 2[N], 7[O],
ALA	104	O	4	2	2[O], 2[C],
ALA	104	N	21	2	10[O], 1[P], 10[C],
ALA	104	CA	25	2	10[C], 2[P], 13[O],
ALA	104	C	8	2	4[O], 4[C],
ALA	104	CB	27	2	15[O], 3[P], 9[C],
ARG	105	N	2	2	2[O],
ASP	113	CA	1	2	1[O],
ASP	113	OD2	1	2	1[O],
ASP	113	CB	1	2	1[O],
ASP	113	OD1	4	2	2[C], 2[O],
ASP	113	CG	2	2	1[C], 1[O],
ASN	116	CG	1	2	1[O],
ASN	116	ND2	3	2	2[O], 1[C],
ASN	116	CB	1	2	1[O],
PHE	138	CD2	15	2	2[O], 5[N], 8[C],
PHE	138	CE1	24	2	12[C], 8[N], 4[O],
PHE	138	CZ	20	2	10[C], 2[O], 8[N],
PHE	138	CB	9	2	3[N], 2[O], 4[C],
PHE	138	CD1	23	2	8[N], 3[O], 12[C],
PHE	138	CE2	14	2	4[N], 2[O], 8[C],
PHE	138	CG	20	2	2[O], 8[N], 10[C],
VAL	139	O	4	2	2[C], 2[N],
TRP	160	CZ3	2	2	1[N], 1[O],
TRP	160	CE3	1	2	1[O],
PHE	174	CB	7	2	2[C], 1[O], 4[N],
PHE	174	C	14	2	4[N], 2[O], 8[C],
PHE	174	CD1	22	2	12[C], 3[O], 7[N],
PHE	174	CE2	28	2	5[O], 8[N], 15[C],
PHE	174	CE1	27	2	14[C], 8[N], 5[O],
PHE	174	CG	20	2	10[C], 6[N], 4[O],
PHE	174	N	7	2	4[C], 3[N],
PHE	174	CD2	23	2	7[N], 4[O], 12[C],
PHE	174	CA	7	2	2[C], 1[O], 4[N],
PHE	174	CZ	26	2	14[C], 8[N], 4[O],
PHE	174	O	17	2	5[N], 4[O], 8[C],
GLY	175	CA	24	2	14[C], 4[O], 6[N],
GLY	175	O	6	2	2[C], 2[N], 2[O],
GLY	175	C	14	2	7[C], 2[O], 5[N],
GLY	175	N	14	2	5[N], 2[O], 7[C],
TYR	176	CD2	24	2	13[C], 5[N], 6[O],
TYR	176	CB	12	2	4[N], 2[O], 6[C],
TYR	176	CA	10	2	4[C], 2[O], 4[N],
TYR	176	CG	15	2	4[N], 4[O], 7[C],
TYR	176	CZ	11	2	6[C], 5[O],
TYR	176	CE2	21	2	11[C], 4[N], 6[O],
TYR	176	CE1	3	2	3[O],
TYR	176	CD1	2	2	1[N], 1[O],
TYR	176	N	22	2	4[O], 6[N], 12[C],
TYR	176	O	6	2	4[N], 2[C],
TYR	176	C	6	2	4[N], 2[C],
ASP	177	OD2	13	2	2[O], 4[N], 7[C],
ASP	177	C	3	2	2[C], 1[N],
ASP	177	OD1	14	2	4[N], 2[O], 8[C],
ASP	177	CG	14	2	8[C], 2[O], 4[N],
ASP	177	N	10	2	4[N], 6[C],
ASP	177	CB	9	2	1[O], 4[N], 4[C],
ASP	177	CA	8	2	4[C], 4[N],
PRO	178	CD	1	2	1[C],
SER	189	CB	1	2	1[N],
SER	189	OG	1	2	1[N],
LYS	197	CG	2	2	2[O],
LYS	197	CE	10	2	6[C], 2[O], 2[N],
LYS	197	NZ	16	2	8[C], 2[O], 6[N],
LYS	197	CD	6	2	2[C], 2[O], 2[N],
SER	201	CB	2	2	2[O],
SER	201	OG	1	2	1[O],
HIS	202	CG	8	2	2[O], 2[N], 4[C],
HIS	202	CE1	19	2	10[C], 7[N], 2[O],
HIS	202	CD2	12	2	2[O], 3[N], 7[C],
HIS	202	NE2	19	2	9[C], 8[N], 2[O],
HIS	202	ND1	9	2	4[C], 3[N], 2[O],
ARG	203	CD	2	2	2[O],
ARG	203	NE	8	2	4[C], 2[O], 2[N],
ARG	203	CB	2	2	2[O],
ARG	203	CZ	14	2	8[C], 2[O], 4[N],
Total = 164


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