Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: FMN_B_3(4N82) / Model_35(4N82/B) = [10.4]	Download	1041.45	22.87	MKTISLVYISLSGNTESFVTRLKDYLLSQYKRIEVQKIHIKDLVKEGKNFYEMDHPYVAFLPTYLEGGNGVDNGDVEILTTPVGDFIAYGNNASKCFGVVGSGNRNFNNQYCLTAKQYSQRFGFPVLADFEMRGMLEDIKHVAAIIADLYELEKEN
Consensus [pKd Mean = 10.40]	-	1041 (s=0)	22 (s=0)	MKTISLVYISLSGNTESFVTRLKDYLLSQYKRIEVQKIHIKDLVKEGKNFYEMDHPYVAFLPTYLEGGNGVDNGDVEILTTPVGDFIAYGNNASKCFGVVGSGNRNFNNQYCLTAKQYSQRFGFPVLADFEMRGMLEDIKHVAAIIADLYELEKEN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	8	CG	1	1	1[O],
TYR	8	CE1	1	1	1[O],
TYR	8	CD1	1	1	1[O],
ILE	9	CG1	3	1	1[P], 2[O],
ILE	9	CD1	1	1	1[O],
ILE	9	CG2	4	1	3[O], 1[P],
SER	10	OG	8	1	2[C], 1[P], 5[O],
LEU	11	CG	6	1	1[C], 4[O], 1[P],
LEU	11	CD2	4	1	1[P], 3[O],
LEU	11	CD1	9	1	4[C], 4[O], 1[P],
SER	12	OG	16	1	1[P], 7[O], 8[C],
ASN	14	CG	13	1	1[P], 7[O], 5[C],
ASN	14	ND2	15	1	6[C], 1[N], 7[O], 1[P],
ASN	14	OD1	11	1	4[C], 6[O], 1[P],
THR	15	OG1	12	1	4[C], 7[O], 1[P],
THR	15	CG2	8	1	5[O], 1[P], 2[C],
GLU	16	CG	1	1	1[O],
GLU	16	OE1	1	1	1[O],
HIS	39	NE2	1	1	1[O],
HIS	39	CE1	2	1	2[O],
LYS	41	CD	1	1	1[O],
LYS	41	NZ	1	1	1[O],
PRO	62	CD	11	1	1[P], 6[O], 4[C],
PRO	62	CG	13	1	5[C], 7[O], 1[P],
THR	63	CG2	19	1	3[O], 4[N], 12[C],
THR	63	OG1	22	1	12[C], 4[N], 6[O],
TYR	64	CE1	27	1	1[P], 3[N], 7[O], 16[C],
TYR	64	CZ	26	1	1[P], 3[N], 7[O], 15[C],
TYR	64	CD2	28	1	17[C], 1[P], 7[O], 3[N],
TYR	64	CE2	26	1	15[C], 3[N], 7[O], 1[P],
TYR	64	CD1	29	1	17[C], 1[P], 7[O], 4[N],
TYR	64	CG	29	1	7[O], 4[N], 1[P], 17[C],
LEU	65	CD2	9	1	6[C], 2[N], 1[O],
LEU	65	CG	14	1	2[O], 4[N], 8[C],
LEU	65	CD1	13	1	7[C], 4[N], 2[O],
ASP	75	CG	1	1	1[O],
ASP	75	OD1	2	1	1[O], 1[C],
ILE	78	CD1	9	1	1[N], 8[C],
ILE	78	CG1	7	1	6[C], 1[N],
LEU	79	CG	5	1	5[C],
LEU	79	CD2	1	1	1[C],
LEU	79	CD1	9	1	1[O], 8[C],
THR	80	CG2	6	1	1[C], 1[P], 4[O],
SER	102	OG	15	1	5[C], 1[N], 8[O], 1[P],
ASN	104	ND2	21	1	4[O], 4[N], 13[C],
ASN	104	OD1	14	1	8[C], 3[N], 3[O],
ASN	104	CG	19	1	11[C], 4[N], 4[O],
ARG	105	CG	1	1	1[O],
PHE	107	CE2	24	1	16[C], 4[N], 4[O],
PHE	107	CG	20	1	3[O], 4[N], 13[C],
PHE	107	CE1	21	1	14[C], 3[O], 4[N],
PHE	107	CD2	23	1	15[C], 4[N], 4[O],
PHE	107	CZ	23	1	15[C], 4[N], 4[O],
PHE	107	CD1	20	1	3[O], 4[N], 13[C],
GLN	110	CD	3	1	1[O], 1[N], 1[C],
GLN	110	CG	7	1	2[N], 2[O], 3[C],
GLN	110	OE1	3	1	1[O], 1[N], 1[C],
GLN	110	NE2	2	1	1[N], 1[O],
TYR	111	CZ	4	1	1[O], 2[N], 1[C],
TYR	111	CD1	12	1	6[C], 3[N], 3[O],
TYR	111	CE2	3	1	1[N], 1[O], 1[C],
TYR	111	CG	6	1	1[O], 2[N], 3[C],
TYR	111	CE1	9	1	2[O], 2[N], 5[C],
TYR	111	CD2	4	1	1[C], 2[N], 1[O],
CYS	112	SG	11	1	3[O], 2[N], 6[C],
LEU	113	CD2	3	1	1[C], 1[N], 1[O],
LEU	113	CG	3	1	1[C], 1[N], 1[O],
THR	114	OG1	10	1	3[O], 3[N], 4[C],
PHE	130	CD1	3	1	2[O], 1[C],
PHE	130	CE2	1	1	1[O],
PHE	130	CE1	6	1	1[P], 3[O], 2[C],
PHE	130	CZ	4	1	1[C], 3[O],
PHE	130	CG	1	1	1[O],
GLU	131	CG	5	1	2[O], 1[N], 2[C],
GLU	131	CD	1	1	1[O],
GLU	131	OE2	2	1	1[N], 1[O],
MET	132	SD	7	1	2[O], 5[C],
MET	132	CE	9	1	5[C], 4[O],
MET	132	CG	12	1	5[C], 2[N], 5[O],
ARG	133	CG	3	1	3[O],
Total = 80


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