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 :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: GLN_X_(2NV2) / Model_21(2NV2/X) = [3.6]	Download	4044.39	15.16	MKIGILALQGAFAEHAKVLDQLGVESVELRNLDDFQQDQSDLSGLILPGGESTTMGKLLRDQNMLLPIREAILSGLPVFGTCAGLILLAKEITSQKESHLGTMDMVVERNAYGRQLGSFYTEAECKGVGKIPMTFIRGPIISSVGEGVEILAIVNNQIVAAQEKNMLVSSFHPELTDDVRLHQYFINMCKEKS
Consensus [pKd Mean = 3.60]	-	4044 (s=0)	15 (s=0)	MKIGILALQGAFAEHAKVLDQLGVESVELRNLDDFQQDQSDLSGLILPGGESTTMGKLLRDQNMLLPIREAILSGLPVFGTCAGLILLAKEITSQKESHLGTMDMVVERNAYGRQLGSFYTEAECKGVGKIPMTFIRGPIISSVGEGVEILAIVNNQIVAAQEKNMLVSSFHPELTDDVRLHQYFINMCKEKS

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]
GLN	9	OE1	4	1	3[C], 1[O],
GLU	51	OE1	9	1	5[C], 2[N], 2[O],
GLU	51	CD	9	1	2[N], 5[C], 2[O],
GLU	51	CG	9	1	5[C], 2[N], 2[O],
GLU	51	OE2	9	1	2[N], 5[C], 2[O],
SER	52	OG	8	1	1[N], 5[C], 2[O],
THR	53	CG2	3	1	1[O], 2[C],
THR	53	OG1	3	1	1[O], 2[C],
MET	55	CE	6	1	1[O], 5[C],
MET	55	SD	1	1	1[O],
THR	81	OG1	3	1	1[N], 1[C], 1[O],
CYS	82	SG	9	1	2[O], 5[C], 2[N],
ILE	86	CD1	9	1	2[N], 5[C], 2[O],
ILE	86	CG1	8	1	2[O], 5[C], 1[N],
ILE	86	CG2	5	1	1[N], 3[C], 1[O],
GLN	95	NE2	1	1	1[O],
VAL	107	CG1	1	1	1[O],
ARG	109	CD	5	1	3[C], 1[N], 1[O],
ARG	109	CZ	5	1	1[O], 3[C], 1[N],
ARG	109	CG	5	1	1[O], 3[C], 1[N],
ARG	109	NE	6	1	1[N], 4[C], 1[O],
ASN	110	CG	6	1	1[O], 1[N], 4[C],
ASN	110	ND2	6	1	4[C], 1[N], 1[O],
ASN	110	OD1	8	1	5[C], 2[N], 1[O],
GLN	115	OE1	1	1	1[N],
SER	118	OG	2	1	1[C], 1[N],
ILE	136	CD1	3	1	2[C], 1[N],
ILE	136	CG2	7	1	2[N], 4[C], 1[O],
ILE	136	CG1	4	1	1[O], 2[C], 1[N],
ARG	137	CZ	6	1	1[O], 1[N], 4[C],
ARG	137	CD	8	1	2[N], 5[C], 1[O],
ARG	137	NE	8	1	2[N], 5[C], 1[O],
ARG	137	CG	8	1	1[O], 5[C], 2[N],
PRO	139	CD	9	1	2[O], 5[C], 2[N],
PRO	139	CG	9	1	2[O], 5[C], 2[N],
HIS	172	CD2	7	1	2[N], 4[C], 1[O],
HIS	172	CE1	8	1	5[C], 2[N], 1[O],
HIS	172	NE2	8	1	5[C], 2[N], 1[O],
HIS	172	CG	5	1	3[C], 1[N], 1[O],
HIS	172	ND1	5	1	1[O], 1[N], 3[C],
GLU	174	CD	2	1	1[O], 1[N],
GLU	174	OE1	3	1	1[C], 1[N], 1[O],
LEU	175	CG	1	1	1[N],
LEU	175	CD1	3	1	1[O], 1[N], 1[C],
Total = 44

Download csv file of statistical distribution of contacts