Atome 2 Filter


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

Prediction Binding Site :

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C9_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 C9_S1
Complex: NACID_F_2(1P51) / Model_28(1P51/B) = [4.8]	Download	-	-	MANKQDLIAKVAEATELTKKDSAAAVEAVFAAVADYLAAGEKVQLIGFGNFEVRERAERKGRNPQTGKEMTIAASKVPAFKAGKALKDAVK
Consensus [pKd Mean = 4.80]	-	0 (s=0)	0 (s=0)	MANKQDLIAKVAEATELTKKDSAAAVEAVFAAVADYLAAGEKVQLIGFGNFEVRERAERKGRNPQTGKEMTIAASKVPAFKAGKALKDAVK

Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	52	OE2	4	1	3[O], 1[P],
ARG	54	CZ	20	1	2[P], 9[O], 8[C], 1[N],
ARG	54	NE	19	1	2[P], 8[C], 9[O],
ARG	54	CD	19	1	2[P], 8[C], 9[O],
ARG	54	CG	13	1	2[P], 7[O], 4[C],
ARG	56	CD	25	1	2[N], 11[C], 10[O], 2[P],
ARG	56	CG	25	1	2[P], 2[N], 12[C], 9[O],
ARG	56	CZ	21	1	2[P], 9[C], 2[N], 8[O],
ARG	56	NE	29	1	2[P], 10[O], 4[N], 13[C],
ARG	59	NE	34	1	1[P], 8[O], 18[C], 7[N],
ARG	59	CG	36	1	2[P], 9[O], 18[C], 7[N],
ARG	59	CD	42	1	2[P], 11[O], 7[N], 22[C],
ARG	59	CZ	29	1	17[C], 7[N], 5[O],
LYS	60	CG	19	1	2[P], 10[O], 7[C],
LYS	60	CE	13	1	7[O], 4[C], 2[P],
LYS	60	CD	17	1	9[O], 6[C], 2[P],
LYS	60	NZ	11	1	3[C], 6[O], 2[P],
ARG	62	CG	36	1	11[O], 6[N], 18[C], 1[P],
ARG	62	NE	49	1	3[P], 15[O], 24[C], 7[N],
ARG	62	CD	43	1	2[P], 20[C], 7[N], 14[O],
ARG	62	CZ	30	1	2[P], 10[O], 4[N], 14[C],
ASN	63	CG	5	1	2[C], 1[N], 2[O],
ASN	63	OD1	5	1	2[C], 1[N], 2[O],
PRO	64	CD	24	1	8[N], 13[C], 3[O],
PRO	64	CG	28	1	8[N], 17[C], 3[O],
GLN	65	NE2	4	1	2[N], 2[C],
GLN	65	CG	5	1	2[N], 3[C],
GLN	65	OE1	1	1	1[C],
GLN	65	CD	3	1	1[C], 2[N],
GLU	69	CD	6	1	1[P], 2[C], 3[O],
GLU	69	OE1	5	1	1[P], 3[O], 1[C],
GLU	69	OE2	10	1	5[O], 4[C], 1[P],
GLU	69	CG	5	1	1[P], 3[O], 1[C],
MET	70	CG	1	1	1[N],
MET	70	SD	2	1	1[O], 1[N],
ILE	72	CD1	8	1	3[O], 2[N], 3[C],
VAL	77	CG2	4	1	3[O], 1[P],
VAL	77	CG1	1	1	1[O],
PHE	80	CD2	1	1	1[O],
PHE	80	CG	1	1	1[O],
LYS	81	CE	6	1	1[P], 4[O], 1[C],
LYS	81	CG	8	1	1[P], 2[C], 5[O],
LYS	81	CD	6	1	5[O], 1[P],
LYS	81	NZ	5	1	4[O], 1[P],
LYS	87	CD	6	1	4[O], 1[C], 1[P],
LYS	87	CG	4	1	3[O], 1[P],
LYS	87	NZ	16	1	2[P], 7[C], 7[O],
LYS	87	CE	9	1	2[C], 6[O], 1[P],
Total = 48

Download csv file of statistical distribution of contacts