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: PLP_D_4(1ECX) / Model_37(1ECX/B) = [3.9]	Download	644.56	13.78	MIYFDNSATTKPYPEALETYMQVASKILGNPSSLHRLGDQATRILDASRQQIADLIGKKSDEIFFTSGGTEGDNWLIKGVAFEKAQFGKHIIVSAIEHPAVKESALWLKSQGFEVDFAPVDKKGLVDVEALAGLIRHDTILVSIMAVNNEIGSIQPIEAISEFLADKPTISFHVDAVQALAKIPTEKYLTERVDCATFSSHKFHGVRGVGFVYIKSGKKITPLLTGGGQERDYRSTTENVAGIAATAKALRLSMEKLDIFRSKTGQMKAVIRQALLNYPDIFVFSDEENFAPHILTFGIKGVRGEVIVHAFEDYDIFISTTSACSSKAGKPAGTLIAMGVDKDKAKSAVRLSLDLENDMSQVEQFLTKLKLIYNQTRKVR
Consensus [pKd Mean = 3.90]	-	644 (s=0)	13 (s=0)	MIYFDNSATTKPYPEALETYMQVASKILGNPSSLHRLGDQATRILDASRQQIADLIGKKSDEIFFTSGGTEGDNWLIKGVAFEKAQFGKHIIVSAIEHPAVKESALWLKSQGFEVDFAPVDKKGLVDVEALAGLIRHDTILVSIMAVNNEIGSIQPIEAISEFLADKPTISFHVDAVQALAKIPTEKYLTERVDCATFSSHKFHGVRGVGFVYIKSGKKITPLLTGGGQERDYRSTTENVAGIAATAKALRLSMEKLDIFRSKTGQMKAVIRQALLNYPDIFVFSDEENFAPHILTFGIKGVRGEVIVHAFEDYDIFISTTSACSSKAGKPAGTLIAMGVDKDKAKSAVRLSLDLENDMSQVEQFLTKLKLIYNQTRKVR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	7	OG	1	1	1[O],
THR	9	OG1	1	1	1[O],
THR	66	OG1	1	1	1[O],
SER	67	OG	1	1	1[O],
THR	70	CG2	8	1	3[C], 1[P], 4[O],
THR	70	OG1	13	1	4[O], 7[C], 1[N], 1[P],
ASP	73	CG	10	1	6[C], 1[N], 1[P], 2[O],
ASP	73	OD1	7	1	2[O], 4[C], 1[N],
ASP	73	OD2	11	1	2[O], 7[C], 1[N], 1[P],
GLU	97	OE1	1	1	1[C],
GLU	97	CD	1	1	1[C],
GLU	97	OE2	3	1	1[N], 2[C],
HIS	98	CD2	15	1	5[O], 1[P], 1[N], 8[C],
HIS	98	CE1	15	1	1[N], 8[C], 1[P], 5[O],
HIS	98	NE2	15	1	5[O], 8[C], 1[N], 1[P],
HIS	98	CG	14	1	4[O], 8[C], 1[N], 1[P],
HIS	98	ND1	15	1	1[N], 8[C], 1[P], 5[O],
PRO	99	CG	1	1	1[C],
PRO	99	CD	10	1	8[C], 1[N], 1[O],
VAL	101	CG2	5	1	1[N], 4[C],
MET	145	CG	3	1	2[C], 1[N],
MET	145	CE	8	1	6[C], 1[N], 1[O],
MET	145	SD	5	1	3[C], 1[N], 1[O],
VAL	147	CG1	4	1	3[C], 1[O],
VAL	147	CG2	1	1	1[C],
ASN	148	ND2	1	1	1[C],
ASN	148	OD1	3	1	1[O], 2[C],
ASN	148	CG	2	1	1[O], 1[C],
ASN	149	ND2	9	1	1[O], 7[C], 1[N],
ASN	149	CG	10	1	1[O], 1[N], 8[C],
ASN	149	OD1	10	1	1[O], 1[N], 8[C],
GLU	150	CG	1	1	1[O],
ASP	175	OD2	11	1	1[N], 8[C], 2[O],
ASP	175	CG	11	1	2[O], 1[N], 8[C],
ASP	175	OD1	11	1	1[N], 8[C], 2[O],
VAL	177	CG1	15	1	5[O], 8[C], 1[N], 1[P],
VAL	177	CG2	15	1	5[O], 1[N], 8[C], 1[P],
GLN	178	CG	9	1	1[O], 7[C], 1[N],
GLN	178	CD	9	1	7[C], 1[N], 1[O],
GLN	178	OE1	7	1	1[O], 5[C], 1[N],
GLN	178	NE2	11	1	2[O], 1[N], 8[C],
LYS	182	NZ	1	1	1[O],
THR	197	CG2	10	1	1[P], 1[N], 5[C], 3[O],
THR	197	OG1	2	1	1[N], 1[C],
SER	199	OG	14	1	5[O], 7[C], 1[N], 1[P],
HIS	201	NE2	12	1	6[C], 1[P], 5[O],
HIS	201	ND1	8	1	4[O], 3[C], 1[P],
HIS	201	CE1	11	1	5[O], 1[P], 5[C],
HIS	201	CD2	9	1	4[O], 4[C], 1[P],
HIS	201	CG	7	1	4[O], 1[P], 2[C],
LYS	202	CD	15	1	1[P], 1[N], 8[C], 5[O],
LYS	202	NZ	15	1	8[C], 1[N], 1[P], 5[O],
LYS	202	CG	14	1	4[O], 1[P], 1[N], 8[C],
LYS	202	CE	15	1	5[O], 1[N], 8[C], 1[P],
ARG	207	CG	1	1	1[O],
ARG	207	CD	1	1	1[O],
ARG	350	CZ	1	1	1[O],
Total = 57


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