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 :C5_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 C5_S1
Complex: CYS_C_3(1XT8) / Model_1(1XT8/A) = [3.4]	Download	276.77	14.00	MISNKVDITLANFTVTDERKKQVDFALPYMKVSLGVVSPKTGLITDVKQLEGKTLIVTKGTTAETYFEKNHPEIKLQKYDQYSDSYQALLDGRGDAFSTDNTEVLAWALENKGFEVGITSLGDPDTIAAAVQKGNQELLDFINKDIEKLGKENFFHKAYEKTLHPTYGDAAKADDLVVEGGH
Consensus [pKd Mean = 3.40]	-	276 (s=0)	14 (s=0)	MISNKVDITLANFTVTDERKKQVDFALPYMKVSLGVVSPKTGLITDVKQLEGKTLIVTKGTTAETYFEKNHPEIKLQKYDQYSDSYQALLDGRGDAFSTDNTEVLAWALENKGFEVGITSLGDPDTIAAAVQKGNQELLDFINKDIEKLGKENFFHKAYEKTLHPTYGDAAKADDLVVEGGH

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]
ASN	12	CG	6	1	3[C], 1[O], 1[N], 1[S],
ASN	12	OD1	5	1	2[C], 1[S], 1[O], 1[N],
ASN	12	ND2	7	1	1[N], 2[O], 1[S], 3[C],
PHE	13	CG	7	1	1[S], 1[N], 2[O], 3[C],
PHE	13	CD2	4	1	1[N], 2[O], 1[C],
PHE	13	CD1	7	1	3[C], 1[S], 2[O], 1[N],
PHE	13	CE1	7	1	3[C], 1[S], 1[N], 2[O],
PHE	13	CZ	3	1	1[C], 2[O],
PHE	13	CE2	3	1	2[O], 1[C],
THR	14	OG1	7	1	1[S], 2[O], 1[N], 3[C],
THR	14	CG2	7	1	1[N], 2[O], 1[S], 3[C],
THR	16	CG2	4	1	2[C], 2[O],
THR	16	OG1	1	1	1[O],
ARG	19	NE	6	1	3[C], 2[O], 1[N],
ARG	19	CG	3	1	2[O], 1[C],
ARG	19	CD	4	1	2[O], 2[C],
ARG	19	CZ	7	1	1[N], 2[O], 1[S], 3[C],
PHE	25	CE2	1	1	1[O],
PHE	25	CZ	1	1	1[O],
MET	30	CE	1	1	1[N],
MET	30	SD	1	1	1[N],
MET	30	CG	1	1	1[N],
VAL	32	CG1	6	1	1[N], 2[O], 3[C],
VAL	32	CG2	6	1	1[N], 1[O], 1[S], 3[C],
LEU	34	CG	2	1	2[C],
LEU	34	CD2	7	1	1[N], 2[O], 1[S], 3[C],
THR	58	OG1	2	1	1[C], 1[S],
THR	58	CG2	3	1	1[S], 1[O], 1[C],
THR	61	OG1	7	1	1[S], 1[N], 2[O], 3[C],
THR	61	CG2	7	1	3[C], 1[S], 1[N], 2[O],
THR	62	CG2	7	1	2[O], 1[N], 1[S], 3[C],
THR	62	OG1	7	1	2[O], 1[N], 1[S], 3[C],
GLU	64	OE1	1	1	1[O],
THR	65	OG1	1	1	1[O],
TYR	82	CZ	7	1	1[N], 2[O], 1[S], 3[C],
TYR	82	CE1	6	1	3[C], 1[O], 1[N], 1[S],
TYR	82	CE2	6	1	1[S], 1[N], 1[O], 3[C],
TYR	82	CD2	2	1	1[S], 1[C],
TYR	82	CD1	2	1	1[S], 1[C],
TYR	82	CG	2	1	1[S], 1[C],
THR	99	CG2	1	1	1[C],
THR	99	OG1	6	1	3[C], 1[S], 1[O], 1[N],
ASP	100	OD1	7	1	3[C], 1[S], 1[N], 2[O],
ASP	100	CG	7	1	3[C], 1[S], 1[N], 2[O],
ASP	100	OD2	7	1	3[C], 1[S], 1[N], 2[O],
THR	102	OG1	3	1	1[N], 2[C],
GLU	103	OE2	2	1	1[C], 1[S],
GLU	103	CG	2	1	1[C], 1[S],
GLU	103	OE1	5	1	3[C], 1[N], 1[S],
GLU	103	CD	4	1	1[S], 1[N], 2[C],
ASP	125	OD2	1	1	1[C],
ILE	127	CG2	4	1	2[C], 1[O], 1[N],
ILE	127	CD1	7	1	3[C], 1[S], 2[O], 1[N],
ILE	127	CG1	6	1	3[C], 1[O], 1[N], 1[S],
Total = 54

Download csv file of statistical distribution of contacts