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_A_3(4R78) / Model_2(4R78/A) = [4.6]	Download	818.56	19.64	MEKIIKEKISSLLSQEEEVLSVEQLGGMTNQNYLAKTTNKQYIVKFFGKGTEKLINRQDEKYNLELLKDLGLDVKNYLFDIEAGIKVNEYIESAITLDSTSIKTKFDKIAPILQTIHTSAKELRGEFAPFEEIKKYESLIEEQIPYANYESVRNAVFSLEKRLADLGVDRKSCHIDLVPENFIESPQGRLYLIDWEYSSMNDPMWDLAALFLESEFTSQEEETFLSHYESDQTPVSHEKIAIYKILQDTIWSLWTVYKEEQGEDFGDYGVNRYQRAVKGLASYGGSDEK
Consensus [pKd Mean = 4.60]	-	818 (s=0)	19 (s=0)	MEKIIKEKISSLLSQEEEVLSVEQLGGMTNQNYLAKTTNKQYIVKFFGKGTEKLINRQDEKYNLELLKDLGLDVKNYLFDIEAGIKVNEYIESAITLDSTSIKTKFDKIAPILQTIHTSAKELRGEFAPFEEIKKYESLIEEQIPYANYESVRNAVFSLEKRLADLGVDRKSCHIDLVPENFIESPQGRLYLIDWEYSSMNDPMWDLAALFLESEFTSQEEETFLSHYESDQTPVSHEKIAIYKILQDTIWSLWTVYKEEQGEDFGDYGVNRYQRAVKGLASYGGSDEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	25	CD2	13	1	3[N], 2[O], 8[C],
LEU	25	CD1	19	1	5[O], 10[C], 4[N],
LEU	25	CG	14	1	9[C], 3[O], 2[N],
THR	29	OG1	5	1	1[P], 1[C], 3[O],
THR	29	CG2	3	1	2[O], 1[P],
GLN	31	CG	2	1	2[O],
GLN	31	CD	3	1	2[O], 1[P],
GLN	31	OE1	2	1	2[O],
GLN	31	NE2	4	1	3[O], 1[P],
ASN	32	ND2	15	1	6[C], 7[O], 1[N], 1[P],
ASN	32	OD1	17	1	7[O], 7[C], 1[P], 2[N],
ASN	32	CG	16	1	7[O], 6[C], 1[P], 2[N],
LEU	34	CD1	5	1	3[C], 2[N],
ILE	43	CD1	17	1	5[N], 2[O], 10[C],
ILE	43	CG2	18	1	10[C], 3[O], 5[N],
ILE	43	CG1	17	1	2[O], 10[C], 5[N],
LYS	45	CE	8	1	5[O], 2[C], 1[P],
LYS	45	CG	8	1	1[P], 5[O], 2[C],
LYS	45	CD	9	1	1[P], 3[C], 5[O],
LYS	45	NZ	7	1	1[P], 2[C], 4[O],
ASP	73	OD1	4	1	2[N], 2[C],
VAL	74	CG2	10	1	5[C], 5[N],
VAL	74	CG1	10	1	5[N], 5[C],
LYS	86	NZ	4	1	1[N], 2[C], 1[O],
LYS	86	CE	4	1	1[N], 1[O], 2[C],
ASN	88	ND2	7	1	3[N], 4[C],
ASN	88	CG	5	1	3[C], 2[N],
ASN	88	OD1	2	1	2[N],
GLU	89	OE1	4	1	2[N], 2[C],
GLU	89	CD	5	1	2[C], 3[N],
GLU	89	CG	6	1	3[N], 3[C],
GLU	89	OE2	3	1	2[N], 1[C],
TYR	90	CD2	7	1	4[C], 3[N],
TYR	90	CD1	12	1	5[N], 1[O], 6[C],
TYR	90	CE2	7	1	4[C], 3[N],
TYR	90	CG	9	1	5[N], 4[C],
TYR	90	CE1	12	1	6[C], 1[O], 5[N],
TYR	90	CZ	8	1	4[N], 4[C],
ILE	91	CD1	10	1	5[N], 5[C],
ILE	91	CG2	8	1	4[N], 4[C],
ILE	91	CG1	10	1	5[C], 5[N],
GLU	92	CG	2	1	1[N], 1[C],
THR	96	CG2	17	1	1[P], 2[N], 7[O], 7[C],
THR	96	OG1	21	1	1[P], 4[N], 6[O], 10[C],
ASP	176	CG	1	1	1[O],
ASP	176	OD2	3	1	2[O], 1[P],
ASP	176	OD1	1	1	1[O],
VAL	178	CG1	3	1	2[O], 1[P],
VAL	178	CG2	6	1	1[P], 5[O],
GLU	180	CG	13	1	7[O], 5[C], 1[P],
GLU	180	OE1	9	1	3[C], 5[O], 1[P],
GLU	180	CD	10	1	1[P], 3[C], 6[O],
GLU	180	OE2	7	1	1[P], 5[O], 1[C],
ASN	181	OD1	15	1	1[N], 1[P], 6[C], 7[O],
ASN	181	CG	10	1	1[P], 4[C], 5[O],
ASN	181	ND2	8	1	5[O], 2[C], 1[P],
ILE	183	CD1	19	1	5[N], 10[C], 4[O],
ILE	183	CG2	22	1	1[P], 5[N], 6[O], 10[C],
ILE	183	CG1	19	1	5[N], 10[C], 4[O],
TYR	191	CG	4	1	2[C], 2[N],
TYR	191	CD2	5	1	3[N], 2[C],
TYR	191	CZ	1	1	1[N],
TYR	191	CE2	3	1	2[N], 1[C],
TYR	191	CD1	1	1	1[N],
TYR	191	CE1	1	1	1[N],
ILE	193	CG2	18	1	5[N], 9[C], 4[O],
ILE	193	CG1	21	1	4[N], 1[P], 9[C], 7[O],
ILE	193	CD1	23	1	1[P], 5[N], 7[O], 10[C],
ASP	194	CG	16	1	6[O], 7[C], 1[P], 2[N],
ASP	194	OD2	18	1	7[O], 8[C], 1[P], 2[N],
ASP	194	OD1	17	1	1[P], 2[N], 6[O], 8[C],
GLU	196	OE1	4	1	1[C], 2[O], 1[P],
Total = 72


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