Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: GNP_A_2(4LBW) / Model_50(4LBW/A) = [9.6]	Download	795.72	14.26	MGMWCTLCTSYTYQTNKKYIVFLGGHFKMAKEKFDRSKPHVNIGTIGHVDHGKTTLTAAITTVLSKKNGGQAMAYDQIDGAPEERERGITISTAHVEYETDTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVSAADGPMPQTREHILLSRQVGVPYIVVFLNKVDMVDDEELLELVEMEVRDLLTEYEFPGDDVPVVAGSALKALEGDASYEEKILELMAAVDEYIPTPERDNDKPFMMPVEDVFSITGRGTVATGRVERGQVRVGDEVEVVGIAEETSKTTVTGVEMFRKLLDYAEAGDNIGALLRGVAREDIQRGQVLAKPGTITPHTKFSAEVYVLTKEEGGRHTPFFTNYRPQFYFRTTDVTGVVELPEGTEMVMPGDNVTMEVELIHPIAIENGTKFSIREGGRTVGAGVVTEIKA
Complex: GDP_A_6(1D8T) / Model_46(1D8T/A) = [8.7]	Download	908.07	19.47	MGMWCTLCTSYTYQTNKKYIVFLGGHFKMAKEKFDRSKPHVNIGTIGHVDHGKTTLTAAITTVLSKKNGGQAMAYDQIDGAPEERERGITISTAHVEYETDTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVSAADGPMPQTREHILLSRQVGVPYIVVFLNKVDMVDDEELLELVEMEVRDLLTEYEFPGDDVPVVAGSALKALEGDASYEEKILELMAAVDEYIPTPERDNDKPFMMPVEDVFSITGRGTVATGRVERGQVRVGDEVEVVGIAEETSKTTVTGVEMFRKLLDYAEAGDNIGALLRGVAREDIQRGQVLAKPGTITPHTKFSAEVYVLTKEEGGRHTPFFTNYRPQFYFRTTDVTGVVELPEGTEMVMPGDNVTMEVELIHPIAIENGTKFSIREGGRTVGAGVVTEIKA
Consensus [pKd Mean = 9.15]	-	851 (s=56)	16 (s=2)	MGMWCTLCTSYTYQTNKKYIVFLGGHFKMAKEKFDRSKPHVNIGTIGHVDHGKTTLTAAITTVLSKKNGGQAMAYDQIDGAPEERERGITISTAHVEYETDTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVSAADGPMPQTREHILLSRQVGVPYIVVFLNKVDMVDDEELLELVEMEVRDLLTEYEFPGDDVPVVAGSALKALEGDASYEEKILELMAAVDEYIPTPERDNDKPFMMPVEDVFSITGRGTVATGRVERGQVRVGDEVEVVGIAEETSKTTVTGVEMFRKLLDYAEAGDNIGALLRGVAREDIQRGQVLAKPGTITPHTKFSAEVYVLTKEEGGRHTPFFTNYRPQFYFRTTDVTGVVELPEGTEMVMPGDNVTMEVELIHPIAIENGTKFSIREGGRTVGAGVVTEIKA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	45	OG1	7	2	2[P], 5[O],
THR	45	CG2	4	2	4[O],
HIS	48	ND1	1	2	1[O],
HIS	48	CG	2	2	2[O],
HIS	48	CD2	2	2	2[O],
VAL	49	CG1	15	2	1[N], 9[O], 1[C], 4[P],
VAL	49	CG2	15	2	1[C], 4[P], 1[N], 9[O],
ASP	50	CG	39	2	5[P], 11[C], 2[N], 21[O],
ASP	50	OD2	36	2	3[N], 18[O], 5[P], 10[C],
ASP	50	OD1	39	2	2[N], 21[O], 11[C], 5[P],
HIS	51	NE2	2	2	2[O],
HIS	51	CG	10	2	6[O], 1[N], 2[P], 1[C],
HIS	51	CE1	2	2	2[O],
HIS	51	CD2	12	2	7[O], 1[N], 2[C], 2[P],
HIS	51	ND1	2	2	2[O],
LYS	53	CG	22	2	5[P], 16[O], 1[N],
LYS	53	CE	20	2	5[P], 14[O], 1[N],
LYS	53	CD	18	2	12[O], 1[N], 5[P],
LYS	53	NZ	24	2	2[C], 5[P], 16[O], 1[N],
THR	54	CG2	21	2	1[N], 15[O], 5[P],
THR	54	OG1	24	2	16[O], 1[N], 5[P], 2[C],
THR	55	CG2	48	2	2[P], 20[C], 18[O], 8[N],
THR	55	OG1	54	2	4[P], 20[C], 9[N], 21[O],
LEU	56	CG	1	2	1[N],
LEU	56	CD1	4	2	2[N], 2[O],
THR	57	OG1	4	2	4[O],
TYR	75	CD1	34	2	15[O], 3[N], 4[P], 12[C],
TYR	75	CE2	30	2	16[O], 4[P], 10[C],
TYR	75	CE1	43	2	5[P], 12[C], 21[O], 5[N],
TYR	75	CZ	41	2	5[P], 12[C], 3[N], 21[O],
TYR	75	CG	21	2	13[O], 2[P], 6[C],
TYR	75	CD2	20	2	11[O], 2[P], 7[C],
ILE	78	CG2	3	2	3[O],
ASP	79	OD1	21	2	1[C], 5[P], 14[O], 1[N],
ASP	79	CG	18	2	5[P], 1[N], 12[O],
ASP	79	OD2	19	2	4[P], 1[C], 1[N], 13[O],
GLU	84	CG	1	2	1[O],
GLU	84	OE2	2	2	2[O],
ILE	89	CD1	5	2	1[P], 1[N], 3[O],
ILE	89	CG1	5	2	1[P], 3[O], 1[N],
ILE	89	CG2	8	2	2[P], 1[N], 5[O],
THR	90	CG2	9	2	6[O], 1[N], 2[P],
THR	90	OG1	13	2	9[O], 1[N], 3[P],
ILE	91	CG1	1	2	1[O],
ASP	109	CG	15	2	11[O], 1[N], 3[P],
ASP	109	OD2	20	2	5[P], 1[N], 14[O],
ASP	109	OD1	19	2	1[N], 13[O], 5[P],
PRO	111	CD	4	2	3[O], 1[P],
PRO	111	CG	4	2	3[O], 1[P],
HIS	113	ND1	2	2	2[O],
HIS	113	CD2	3	2	1[P], 2[O],
HIS	113	NE2	1	2	1[O],
HIS	113	CG	3	2	1[P], 2[O],
TYR	116	CD2	2	2	2[O],
TYR	116	CE2	4	2	3[O], 1[P],
TYR	116	CZ	4	2	1[P], 3[O],
VAL	133	CG1	16	2	2[C], 4[P], 8[O], 2[N],
VAL	133	CG2	6	2	2[P], 4[O],
SER	135	OG	21	2	10[C], 8[N], 3[O],
GLN	143	OE1	2	2	2[O],
HIS	147	CE1	3	2	1[P], 2[O],
HIS	147	ND1	1	2	1[O],
HIS	147	NE2	1	2	1[O],
PHE	162	CD2	6	2	2[N], 2[O], 2[C],
PHE	162	CE2	8	2	2[O], 2[N], 4[C],
PHE	162	CZ	5	2	2[C], 2[O], 1[N],
ASN	164	CG	33	2	13[C], 10[O], 10[N],
ASN	164	ND2	48	2	10[N], 14[O], 20[C], 4[P],
ASN	164	OD1	27	2	12[C], 10[N], 5[O],
LYS	165	CE	52	2	18[O], 10[N], 4[P], 20[C],
LYS	165	CD	43	2	12[O], 10[N], 20[C], 1[P],
LYS	165	NZ	54	2	4[P], 20[C], 11[N], 19[O],
LYS	165	CG	38	2	8[O], 10[N], 20[C],
VAL	166	CG1	4	2	1[C], 1[N], 2[O],
VAL	166	CG2	3	2	1[O], 1[N], 1[C],
ASP	167	OD2	24	2	10[N], 2[O], 12[C],
ASP	167	OD1	24	2	12[C], 10[N], 2[O],
ASP	167	CG	22	2	10[N], 2[O], 10[C],
MET	168	SD	19	2	9[C], 8[N], 2[O],
MET	168	CG	22	2	10[C], 2[O], 10[N],
MET	168	CE	15	2	1[O], 7[N], 7[C],
SER	202	OG	22	2	10[C], 10[N], 2[O],
LEU	204	CG	37	2	18[C], 10[N], 9[O],
LEU	204	CD2	39	2	19[C], 10[N], 10[O],
LEU	204	CD1	39	2	18[C], 10[N], 11[O],
LYS	205	CE	13	2	5[C], 6[N], 2[O],
LYS	205	NZ	6	2	2[C], 4[N],
LYS	205	CG	16	2	8[C], 2[O], 6[N],
LYS	205	CD	13	2	2[O], 6[N], 5[C],
LEU	207	CD2	5	2	2[N], 2[O], 1[C],
GLU	208	OE1	1	2	1[N],
GLU	208	OE2	3	2	1[N], 1[O], 1[C],
TYR	213	CD1	1	2	1[O],
TYR	213	CG	2	2	2[O],
TYR	213	CE1	1	2	1[O],
TYR	213	CZ	4	2	1[N], 2[O], 1[C],
TYR	213	CE2	6	2	2[N], 2[O], 2[C],
TYR	213	CD2	6	2	2[C], 2[N], 2[O],
Total = 98


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