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: FAD_B_6(3LZX) / Model_50(3LZX/B) = [13.3]	Download	441.96	35.03	MSQLYDITIVGGGPVGLFAAFYAHLRQAKVQIIDSLPQLGGQPAILYPEKEILDVPGFPNLTGEELTNRLIEQLNGFDTPIHLNETVLEIDKQEEEFAITTSKGSHLTKTVIIAMGGGAFKPRPLELEGVEDYENIHYHVSNIQQYAGKKVTILGGGDSAVDWALAFEKIAPTTLVHRRDNFRALEHSVQALQESSVTIKTPFAPSQLLGDGKTLDKLEITKVKSDETETIDLDHLFVNYGFKSSVGNLKNWGLDLNRHKIIVNSKQESSQAGIYAIGDCCYYDGKIDLIATGLGEAPTAVNNAINYIDPEQKVQPKHSTSL
Consensus [pKd Mean = 13.30]	-	441 (s=0)	35 (s=0)	MSQLYDITIVGGGPVGLFAAFYAHLRQAKVQIIDSLPQLGGQPAILYPEKEILDVPGFPNLTGEELTNRLIEQLNGFDTPIHLNETVLEIDKQEEEFAITTSKGSHLTKTVIIAMGGGAFKPRPLELEGVEDYENIHYHVSNIQQYAGKKVTILGGGDSAVDWALAFEKIAPTTLVHRRDNFRALEHSVQALQESSVTIKTPFAPSQLLGDGKTLDKLEITKVKSDETETIDLDHLFVNYGFKSSVGNLKNWGLDLNRHKIIVNSKQESSQAGIYAIGDCCYYDGKIDLIATGLGEAPTAVNNAINYIDPEQKVQPKHSTSL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	9	CG2	1	1	1[O],
VAL	10	CG1	15	1	9[C], 5[N], 1[O],
VAL	10	CG2	10	1	5[N], 5[C],
PRO	14	CG	20	1	2[P], 1[N], 7[C], 10[O],
PRO	14	CD	21	1	12[O], 7[C], 2[P],
VAL	15	CG1	9	1	5[O], 2[P], 2[C],
VAL	15	CG2	16	1	5[C], 2[P], 9[O],
LEU	17	CG	1	1	1[O],
LEU	17	CD1	1	1	1[O],
ILE	32	CG2	4	1	2[C], 1[N], 1[O],
ILE	33	CD1	3	1	1[C], 2[N],
ILE	33	CG1	4	1	2[N], 2[C],
ILE	33	CG2	8	1	4[C], 4[N],
ASP	34	OD2	14	1	8[C], 2[N], 4[O],
ASP	34	OD1	18	1	4[O], 4[N], 10[C],
ASP	34	CG	18	1	10[C], 4[N], 4[O],
SER	35	OG	16	1	8[C], 5[N], 3[O],
LEU	36	CD1	8	1	1[N], 4[C], 3[O],
LEU	36	CD2	5	1	3[C], 2[O],
LEU	36	CG	10	1	3[O], 2[N], 5[C],
GLN	38	CG	1	1	1[O],
GLN	38	NE2	1	1	1[O],
LEU	39	CD2	2	1	1[O], 1[C],
LEU	39	CG	1	1	1[O],
GLN	42	CG	32	1	17[C], 1[N], 2[P], 12[O],
GLN	42	OE1	30	1	16[C], 3[N], 2[P], 9[O],
GLN	42	CD	31	1	2[P], 2[N], 17[C], 10[O],
GLN	42	NE2	32	1	2[P], 2[N], 16[C], 12[O],
PRO	43	CG	24	1	11[C], 2[N], 2[P], 9[O],
PRO	43	CD	29	1	11[O], 15[C], 1[N], 2[P],
ILE	45	CG1	8	1	3[C], 5[O],
ILE	45	CG2	1	1	1[O],
ILE	45	CD1	4	1	2[C], 2[O],
LEU	46	CG	9	1	6[C], 3[O],
LEU	46	CD1	13	1	8[C], 1[P], 4[O],
LEU	46	CD2	4	1	4[C],
TYR	47	CG	19	1	3[N], 13[C], 3[O],
TYR	47	CE2	25	1	5[O], 16[C], 4[N],
TYR	47	CZ	27	1	17[C], 4[N], 6[O],
TYR	47	CD2	21	1	3[O], 4[N], 14[C],
TYR	47	CE1	27	1	17[C], 4[N], 6[O],
TYR	47	CD1	23	1	4[O], 4[N], 15[C],
LYS	50	CG	5	1	4[C], 1[N],
LYS	50	CE	2	1	2[C],
LYS	50	CD	2	1	2[C],
ILE	52	CG2	15	1	9[C], 4[N], 2[O],
ILE	52	CD1	16	1	9[C], 4[N], 3[O],
ILE	52	CG1	17	1	10[C], 4[N], 3[O],
LEU	53	CG	2	1	1[C], 1[O],
LEU	53	CD1	1	1	1[O],
ASP	54	OD2	13	1	4[N], 7[C], 2[O],
ASP	54	CG	10	1	2[O], 4[C], 4[N],
ASP	54	OD1	14	1	2[O], 8[C], 4[N],
VAL	55	CG2	8	1	2[O], 2[N], 4[C],
VAL	55	CG1	3	1	1[O], 1[C], 1[N],
PRO	56	CD	1	1	1[O],
LEU	66	CD2	3	1	1[N], 1[C], 1[O],
LEU	70	CD1	1	1	1[O],
GLU	85	CG	1	1	1[C],
GLU	85	OE1	1	1	1[C],
THR	86	CG2	13	1	1[O], 5[N], 7[C],
THR	86	OG1	13	1	7[C], 5[N], 1[O],
VAL	87	CG2	10	1	5[C], 5[N],
VAL	87	CG1	8	1	4[C], 4[N],
LEU	88	CD2	3	1	1[C], 2[N],
LEU	88	CG	2	1	2[N],
ILE	90	CG1	1	1	1[N],
ILE	90	CD1	3	1	1[C], 2[N],
ILE	99	CG2	2	1	2[N],
THR	101	OG1	1	1	1[N],
THR	101	CG2	5	1	2[C], 3[N],
ILE	113	CD1	11	1	5[N], 5[C], 1[O],
ILE	113	CG1	12	1	1[O], 5[N], 6[C],
MET	115	SD	12	1	6[C], 5[N], 1[O],
MET	115	CG	21	1	5[O], 1[P], 5[N], 10[C],
MET	115	CE	15	1	1[O], 9[C], 5[N],
PHE	120	CG	16	1	1[P], 2[N], 7[C], 6[O],
PHE	120	CE1	11	1	5[C], 1[P], 5[O],
PHE	120	CZ	15	1	6[C], 1[P], 8[O],
PHE	120	CE2	16	1	6[C], 1[N], 1[P], 8[O],
PHE	120	CD1	14	1	6[O], 1[P], 1[N], 6[C],
PHE	120	CD2	18	1	1[P], 3[N], 7[C], 7[O],
LYS	121	NZ	9	1	1[O], 4[C], 4[N],
LYS	121	CG	1	1	1[O],
SER	244	OG	5	1	2[O], 3[C],
VAL	246	CG1	2	1	2[N],
ASN	248	ND2	1	1	1[N],
ASN	248	CG	1	1	1[N],
LEU	249	CG	5	1	2[N], 3[C],
LEU	249	CD2	5	1	2[N], 3[C],
LEU	249	CD1	6	1	3[C], 3[N],
TRP	252	CZ3	5	1	3[N], 2[C],
TRP	252	CE2	2	1	1[N], 1[C],
TRP	252	CD2	1	1	1[N],
TRP	252	CZ2	6	1	3[N], 3[C],
TRP	252	CE3	2	1	1[N], 1[C],
TRP	252	NE1	1	1	1[N],
ILE	277	CD1	1	1	1[O],
ILE	277	CG2	3	1	2[O], 1[P],
ILE	277	CG1	3	1	1[P], 2[O],
ASP	279	OD2	26	1	10[O], 2[P], 2[N], 12[C],
ASP	279	OD1	24	1	11[O], 2[N], 2[P], 9[C],
ASP	279	CG	23	1	9[C], 2[N], 2[P], 10[O],
CYS	280	SG	5	1	3[O], 1[C], 1[P],
CYS	281	SG	1	1	1[O],
LYS	286	NZ	4	1	3[O], 1[C],
LYS	286	CE	2	1	2[O],
ILE	287	CG2	4	1	2[O], 1[C], 1[N],
ASP	288	OD1	6	1	4[C], 2[O],
ASP	288	CG	7	1	2[O], 5[C],
ASP	288	OD2	5	1	1[O], 4[C],
LEU	289	CG	13	1	7[C], 3[N], 3[O],
LEU	289	CD2	16	1	3[O], 9[C], 4[N],
LEU	289	CD1	7	1	2[N], 3[C], 2[O],
ILE	290	CG1	27	1	10[O], 4[N], 1[P], 12[C],
ILE	290	CG2	19	1	3[N], 1[P], 9[C], 6[O],
ILE	290	CD1	25	1	4[N], 14[C], 7[O],
THR	292	OG1	2	1	2[O],
LEU	294	CD1	1	1	1[O],
GLU	296	CD	1	1	1[O],
GLU	296	OE1	1	1	1[O],
Total = 121


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