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: FMN_A_3(5LJI) / Model_2(5LJI/A) = [10.9]	Download	794.11	13.19	MALAKIVFASMTGNTEEIADIVADKLRDLGLDVDVDECTTVDASDFLEADIAIVATYTYGDGELPDEMMDFYEDLADLNLNGKIYGVVGSGDTFYDEFCKAVDDFDRVFVSTGAEKGSECVKVDLSAEEEDIERLEQFAEELAAKVG
Consensus [pKd Mean = 10.90]	-	794 (s=0)	13 (s=0)	MALAKIVFASMTGNTEEIADIVADKLRDLGLDVDVDECTTVDASDFLEADIAIVATYTYGDGELPDEMMDFYEDLADLNLNGKIYGVVGSGDTFYDEFCKAVDDFDRVFVSTGAEKGSECVKVDLSAEEEDIERLEQFAEELAAKVG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	8	CE2	1	1	1[O],
PHE	8	CG	1	1	1[O],
PHE	8	CD2	1	1	1[O],
SER	10	OG	8	1	2[C], 1[P], 5[O],
MET	11	CG	7	1	4[O], 1[P], 2[C],
MET	11	SD	7	1	3[O], 3[C], 1[P],
MET	11	CE	3	1	1[P], 1[C], 1[O],
THR	12	OG1	13	1	5[C], 1[P], 7[O],
THR	12	CG2	12	1	6[O], 1[P], 5[C],
ASN	14	ND2	13	1	5[C], 1[P], 7[O],
ASN	14	CG	12	1	4[C], 1[P], 7[O],
ASN	14	OD1	10	1	3[C], 1[P], 6[O],
THR	15	OG1	12	1	4[C], 1[P], 7[O],
THR	15	CG2	8	1	2[C], 1[P], 5[O],
GLU	16	CG	1	1	1[O],
GLU	16	OE1	1	1	1[O],
ILE	18	CG1	1	1	1[O],
TYR	57	CD1	13	1	5[C], 1[P], 7[O],
TYR	57	CD2	27	1	3[N], 7[O], 1[P], 16[C],
TYR	57	CZ	12	1	5[C], 1[P], 6[O],
TYR	57	CG	20	1	7[O], 1[P], 10[C], 2[N],
TYR	57	CE1	11	1	6[O], 1[P], 4[C],
TYR	57	CE2	24	1	2[N], 7[O], 1[P], 14[C],
THR	58	OG1	19	1	4[N], 12[C], 3[O],
THR	58	CG2	17	1	3[O], 10[C], 4[N],
TYR	59	CE1	23	1	16[C], 4[O], 3[N],
TYR	59	CD2	15	1	2[N], 1[O], 12[C],
TYR	59	CZ	17	1	13[C], 2[O], 2[N],
TYR	59	CE2	13	1	10[C], 1[O], 2[N],
TYR	59	CG	25	1	5[O], 16[C], 4[N],
TYR	59	CD1	27	1	5[O], 1[P], 17[C], 4[N],
ASP	61	OD1	1	1	1[O],
ASP	61	CG	1	1	1[O],
GLU	63	CD	3	1	1[C], 1[O], 1[N],
GLU	63	OE2	1	1	1[O],
GLU	63	CG	6	1	2[N], 3[C], 1[O],
PRO	65	CD	1	1	1[O],
PRO	65	CG	6	1	1[C], 1[P], 4[O],
GLU	67	CD	1	1	1[O],
GLU	67	OE2	3	1	1[P], 2[O],
SER	90	OG	18	1	8[O], 1[P], 7[C], 2[N],
ASP	92	OD1	18	1	4[O], 11[C], 3[N],
ASP	92	OD2	24	1	4[N], 16[C], 4[O],
ASP	92	CG	22	1	4[N], 14[C], 4[O],
THR	93	OG1	1	1	1[O],
PHE	94	CD2	13	1	10[C], 3[N],
PHE	94	CE2	4	1	1[N], 3[C],
PHE	94	CG	6	1	2[N], 4[C],
TYR	95	CD2	19	1	4[N], 2[O], 13[C],
TYR	95	CE2	21	1	4[N], 14[C], 3[O],
TYR	95	CG	20	1	4[N], 3[O], 13[C],
TYR	95	CD1	23	1	4[N], 4[O], 15[C],
TYR	95	CZ	23	1	4[N], 15[C], 4[O],
TYR	95	CE1	24	1	4[N], 4[O], 16[C],
ASP	96	CG	1	1	1[O],
ASP	96	OD1	1	1	1[O],
ASP	96	OD2	1	1	1[O],
GLU	97	OE2	5	1	1[O], 2[C], 2[N],
GLU	97	CG	7	1	2[N], 2[O], 3[C],
GLU	97	OE1	9	1	3[N], 4[C], 2[O],
GLU	97	CD	7	1	2[N], 3[C], 2[O],
PHE	98	CD1	11	1	3[N], 5[C], 3[O],
PHE	98	CD2	4	1	2[N], 1[O], 1[C],
PHE	98	CE1	9	1	2[N], 5[C], 2[O],
PHE	98	CE2	2	1	1[O], 1[C],
PHE	98	CZ	4	1	2[N], 1[C], 1[O],
PHE	98	CG	6	1	2[N], 3[C], 1[O],
CYS	99	SG	12	1	3[O], 7[C], 2[N],
LYS	100	CD	2	1	1[O], 1[N],
LYS	100	CE	1	1	1[O],
LYS	100	CG	5	1	1[N], 2[C], 2[O],
LYS	122	CD	1	1	1[O],
VAL	123	CG1	1	1	1[O],
ASP	124	OD1	8	1	1[N], 4[C], 3[O],
ASP	124	CG	1	1	1[O],
LEU	125	CG	15	1	7[C], 6[O], 2[N],
LEU	125	CD2	20	1	6[O], 1[P], 11[C], 2[N],
LEU	125	CD1	7	1	1[N], 2[O], 4[C],
SER	126	OG	2	1	2[O],
Total = 79


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