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: AMP_C_7(2DEU) / Model_4(2DEU/A) = [4.9]	Download	917.12	9.87	MSDNSKTRVVVGMSGGVDSSVTALLLKEQGYDVIGIFMKNWDDTDENGVCTATEDYKDVVAVADQIGIPYYSVNFEKEYWDRVFEYFLAEYRAGRTPNPDVMCNKEIKFKAFLDYAMTLGADYVATGHYARVARDEDGTVHMLRGVDNGKDQTYFLSQLSQEQLQKTMFPLGHLKKPEVRKLAEEAGLSTAKKKDSTGICFIGEKNFKNFLSNYLPAQPGRMMTVDGRDMGEHAGLMYYTIGQRGGLGIGGQHGGDNAPWFVVGKDLSKNILYVGQGFYHDSLMSTSLEASQVHFTREMPEEFTLECTAKFRYRQPDSKVTVHVKGDKAEVIFAEPQRAITPGQAVVFYDGEECLGGGLIDNAYRDGQVCQYI
Consensus [pKd Mean = 4.90]	-	917 (s=0)	9 (s=0)	MSDNSKTRVVVGMSGGVDSSVTALLLKEQGYDVIGIFMKNWDDTDENGVCTATEDYKDVVAVADQIGIPYYSVNFEKEYWDRVFEYFLAEYRAGRTPNPDVMCNKEIKFKAFLDYAMTLGADYVATGHYARVARDEDGTVHMLRGVDNGKDQTYFLSQLSQEQLQKTMFPLGHLKKPEVRKLAEEAGLSTAKKKDSTGICFIGEKNFKNFLSNYLPAQPGRMMTVDGRDMGEHAGLMYYTIGQRGGLGIGGQHGGDNAPWFVVGKDLSKNILYVGQGFYHDSLMSTSLEASQVHFTREMPEEFTLECTAKFRYRQPDSKVTVHVKGDKAEVIFAEPQRAITPGQAVVFYDGEECLGGGLIDNAYRDGQVCQYI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	11	CG2	1	1	1[O],
VAL	11	CG1	1	1	1[O],
MET	13	SD	2	1	1[C], 1[N],
MET	13	CE	8	1	4[C], 2[O], 2[N],
MET	13	CG	5	1	2[N], 3[C],
SER	14	OG	22	1	10[C], 5[N], 6[O], 1[P],
ASP	18	OD2	8	1	3[C], 4[O], 1[P],
ASP	18	OD1	8	1	1[P], 4[O], 3[C],
ASP	18	CG	8	1	3[C], 4[O], 1[P],
SER	19	OG	22	1	1[P], 6[O], 5[N], 10[C],
THR	22	OG1	5	1	3[C], 2[O],
THR	22	CG2	4	1	2[O], 2[C],
ILE	36	CG2	5	1	3[N], 2[C],
ILE	36	CG1	2	1	1[C], 1[N],
ILE	36	CD1	1	1	1[C],
PHE	37	CE1	10	1	5[N], 5[C],
PHE	37	CE2	6	1	3[C], 3[N],
PHE	37	CZ	8	1	4[N], 4[C],
PHE	37	CD1	10	1	5[N], 5[C],
PHE	37	CG	8	1	4[C], 4[N],
PHE	37	CD2	8	1	4[N], 4[C],
MET	38	CG	11	1	5[N], 6[C],
MET	38	CE	16	1	2[O], 5[N], 9[C],
MET	38	SD	13	1	7[C], 5[N], 1[O],
LYS	39	CD	1	1	1[N],
LYS	39	CG	1	1	1[N],
ASN	40	OD1	10	1	5[C], 5[N],
ASN	40	ND2	5	1	2[N], 3[C],
ASN	40	CG	7	1	4[C], 3[N],
ASP	55	OD2	6	1	3[C], 1[O], 2[N],
ASP	55	CG	1	1	1[N],
TYR	56	CD1	3	1	2[N], 1[C],
TYR	56	CE1	2	1	2[N],
VAL	59	CG2	8	1	4[N], 4[C],
VAL	59	CG1	6	1	3[C], 3[N],
ASP	100	OD2	5	1	1[C], 1[P], 3[O],
ASP	100	CG	2	1	1[O], 1[P],
CYS	103	SG	7	1	3[C], 2[O], 2[N],
ASN	104	CG	5	1	2[O], 3[C],
ASN	104	OD1	11	1	6[C], 1[N], 3[O], 1[P],
ASN	104	ND2	4	1	2[C], 2[O],
ILE	107	CG2	2	1	1[C], 1[N],
LYS	108	CD	22	1	6[O], 5[N], 1[P], 10[C],
LYS	108	CE	19	1	1[P], 3[O], 5[N], 10[C],
LYS	108	CG	19	1	10[C], 4[O], 5[N],
LYS	108	NZ	18	1	9[C], 3[N], 5[O], 1[P],
PHE	109	CZ	5	1	3[C], 2[O],
PHE	109	CE1	1	1	1[O],
PHE	109	CE2	5	1	2[O], 3[C],
PHE	109	CD2	3	1	2[O], 1[C],
PHE	112	CE2	5	1	1[O], 2[N], 2[C],
PHE	112	CG	6	1	3[C], 2[N], 1[O],
PHE	112	CD1	9	1	3[N], 1[O], 5[C],
PHE	112	CZ	10	1	6[C], 3[N], 1[O],
PHE	112	CD2	4	1	2[C], 2[N],
PHE	112	CE1	10	1	1[O], 3[N], 6[C],
VAL	124	CG1	1	1	1[O],
THR	126	OG1	11	1	5[C], 4[O], 2[N],
THR	126	CG2	16	1	4[O], 3[N], 9[C],
HIS	128	ND1	12	1	5[C], 5[O], 1[N], 1[P],
HIS	128	CE1	14	1	5[O], 1[N], 1[P], 7[C],
HIS	128	CD2	17	1	7[C], 3[N], 6[O], 1[P],
HIS	128	CG	13	1	6[C], 1[N], 5[O], 1[P],
HIS	128	NE2	18	1	6[O], 3[N], 1[P], 8[C],
GLN	152	CD	9	1	1[P], 5[O], 3[C],
GLN	152	NE2	9	1	3[C], 1[P], 5[O],
GLN	152	OE1	9	1	5[O], 1[P], 3[C],
GLN	152	CG	4	1	1[C], 1[P], 2[O],
PHE	169	CD2	1	1	1[O],
PHE	169	CE2	1	1	1[O],
PRO	170	CG	1	1	1[O],
PRO	170	CD	1	1	1[O],
LEU	171	CG	1	1	1[O],
LEU	171	CD1	1	1	1[O],
LYS	176	NZ	1	1	1[O],
ASP	195	OD2	1	1	1[O],
ASP	195	CG	3	1	2[O], 1[P],
ASP	195	OD1	5	1	1[P], 3[O], 1[C],
SER	196	OG	7	1	1[P], 1[N], 3[O], 2[C],
CYS	200	SG	18	1	1[P], 4[O], 4[N], 9[C],
PHE	201	CE2	20	1	10[C], 1[P], 4[O], 5[N],
PHE	201	CD2	18	1	3[O], 5[N], 1[P], 9[C],
PHE	201	CE1	12	1	1[O], 5[N], 6[C],
PHE	201	CZ	15	1	8[C], 2[O], 5[N],
PHE	201	CD1	10	1	5[N], 5[C],
PHE	201	CG	13	1	6[C], 5[N], 2[O],
GLU	204	OE2	1	1	1[O],
Total = 87


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