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 :C2_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 C2_S1
Complex: 3TR_A_2(4LPF) / Model_14(4LPF/A) = [4.7]	Download	399.08	-38.00	MRNVSMTQRISEVVRNTNETKIRVRLNLDGTGQGTLNTGVPFLDHMIDQIKQHGLFDIDIHCDGDLEIDDHHTVEDCGITLGQAFAQALGDKKGLRRYGHFYAPLDEALSRVVVDLSGRPGLFMDIPFTRARIGTFDVDLFSEFFQGFVNHALMTLHIDNLKGKNSHHQIESVFKALARALRMACEIDPRAENTIASTKGSL
Consensus [pKd Mean = 4.70]	-	399 (s=0)	-38 (s=0)	MRNVSMTQRISEVVRNTNETKIRVRLNLDGTGQGTLNTGVPFLDHMIDQIKQHGLFDIDIHCDGDLEIDDHHTVEDCGITLGQAFAQALGDKKGLRRYGHFYAPLDEALSRVVVDLSGRPGLFMDIPFTRARIGTFDVDLFSEFFQGFVNHALMTLHIDNLKGKNSHHQIESVFKALARALRMACEIDPRAENTIASTKGSL

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	19	OE1	4	1	1[C], 3[N],
GLU	19	CB	3	1	2[N], 1[C],
GLU	19	OE2	6	1	2[C], 4[N],
GLU	19	CG	6	1	2[C], 4[N],
GLU	19	CD	6	1	4[N], 2[C],
ASP	65	OD2	2	1	2[N],
ILE	68	CG2	1	1	1[N],
ASP	69	OD1	2	1	1[N], 1[C],
ASP	69	CG	2	1	1[C], 1[N],
ASP	69	OD2	2	1	1[N], 1[C],
HIS	71	NE2	6	1	2[C], 4[N],
HIS	71	CG	6	1	2[C], 4[N],
HIS	71	O	6	1	4[N], 2[C],
HIS	71	N	2	1	1[N], 1[C],
HIS	71	CA	5	1	3[N], 2[C],
HIS	71	C	6	1	4[N], 2[C],
HIS	71	CB	6	1	4[N], 2[C],
HIS	71	ND1	6	1	4[N], 2[C],
HIS	71	CD2	6	1	2[C], 4[N],
HIS	71	CE1	6	1	2[C], 4[N],
HIS	72	N	6	1	4[N], 2[C],
HIS	72	NE2	6	1	2[C], 4[N],
HIS	72	CE1	6	1	4[N], 2[C],
HIS	72	CG	6	1	4[N], 2[C],
HIS	72	O	6	1	2[C], 4[N],
HIS	72	C	6	1	4[N], 2[C],
HIS	72	CA	6	1	2[C], 4[N],
HIS	72	CB	6	1	4[N], 2[C],
HIS	72	ND1	6	1	4[N], 2[C],
HIS	72	CD2	6	1	4[N], 2[C],
GLU	75	OE2	6	1	4[N], 2[C],
GLU	75	C	1	1	1[N],
GLU	75	CB	6	1	4[N], 2[C],
GLU	75	CD	6	1	4[N], 2[C],
GLU	75	OE1	6	1	4[N], 2[C],
GLU	75	CA	4	1	2[C], 2[N],
GLU	75	CG	6	1	4[N], 2[C],
GLU	75	N	1	1	1[N],
ASP	76	OD1	2	1	1[N], 1[C],
ASP	76	CG	1	1	1[N],
ASP	76	OD2	3	1	1[C], 2[N],
ILE	79	CD1	1	1	1[N],
GLU	143	OE2	4	1	2[C], 2[N],
GLU	143	CD	3	1	2[C], 1[N],
GLU	143	OE1	4	1	2[N], 2[C],
GLU	143	CB	1	1	1[N],
GLU	143	CG	2	1	1[C], 1[N],
Total = 47

Download csv file of statistical distribution of contacts