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: ATP_A_2(1JI0) / Model_41(1JI0/A) = [5.3]	Download	923.56	16.76	MSVLKVENLSVHYGMIQAVRDVSFEVNEGEVVSLIGANGAGKTTILRTLSGLVRPSSGKIEFLGQEIQKMPAQKIVAGGLSQVPEGRHVFPGLTVMENLEMGAFLKKNREENQANLKKVFSRFPRLEERKNQDAATLSGGEQQMLAMGRALMSTPKLLLLDEPSMGLAPIFIQEIFDIIQDIQKQGTTVLLIEQNANKALAISDRGYVLETGKIVLSGTGKELASSEEVRKAYLGG
Consensus [pKd Mean = 5.30]	-	923 (s=0)	16 (s=0)	MSVLKVENLSVHYGMIQAVRDVSFEVNEGEVVSLIGANGAGKTTILRTLSGLVRPSSGKIEFLGQEIQKMPAQKIVAGGLSQVPEGRHVFPGLTVMENLEMGAFLKKNREENQANLKKVFSRFPRLEERKNQDAATLSGGEQQMLAMGRALMSTPKLLLLDEPSMGLAPIFIQEIFDIIQDIQKQGTTVLLIEQNANKALAISDRGYVLETGKIVLSGTGKELASSEEVRKAYLGG

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]
TYR	13	CD1	17	1	4[O], 4[N], 9[C],
TYR	13	CG	12	1	7[C], 2[N], 3[O],
TYR	13	CE2	19	1	7[O], 8[C], 3[N], 1[P],
TYR	13	CE1	22	1	6[O], 1[P], 5[N], 10[C],
TYR	13	CZ	23	1	5[N], 1[P], 10[C], 7[O],
TYR	13	CD2	17	1	2[N], 8[C], 1[P], 6[O],
MET	15	CG	5	1	3[C], 2[N],
ILE	16	CG2	18	1	3[O], 5[N], 10[C],
ILE	16	CD1	20	1	10[C], 4[N], 1[P], 5[O],
ILE	16	CG1	19	1	10[C], 5[N], 4[O],
VAL	19	CG2	3	1	1[P], 2[O],
LEU	34	CD2	1	1	1[O],
LEU	34	CG	1	1	1[O],
ASN	38	CG	13	1	1[C], 3[P], 9[O],
ASN	38	ND2	12	1	3[P], 1[C], 8[O],
ASN	38	OD1	18	1	3[P], 4[C], 11[O],
LYS	42	NZ	14	1	3[P], 1[C], 10[O],
LYS	42	CD	11	1	3[P], 8[O],
LYS	42	CE	12	1	3[P], 9[O],
LYS	42	CG	13	1	10[O], 3[P],
THR	43	CG2	14	1	3[P], 1[C], 10[O],
THR	43	OG1	14	1	10[O], 3[P], 1[C],
THR	44	OG1	22	1	12[O], 6[C], 1[N], 3[P],
THR	44	CG2	12	1	4[C], 1[P], 7[O],
ILE	45	CD1	2	1	2[O],
ILE	45	CG1	3	1	2[O], 1[P],
LEU	46	CD1	2	1	2[O],
LEU	46	CG	2	1	2[O],
ARG	47	CG	4	1	1[P], 3[O],
ARG	47	CZ	12	1	8[O], 3[P], 1[C],
ARG	47	NE	9	1	7[O], 2[P],
ARG	47	CD	7	1	6[O], 1[P],
GLU	85	OE2	10	1	8[O], 2[P],
GLU	85	CG	7	1	2[P], 5[O],
GLU	85	OE1	13	1	10[O], 3[P],
GLU	85	CD	11	1	3[P], 8[O],
ASP	161	OD1	11	1	3[P], 8[O],
ASP	161	OD2	12	1	9[O], 3[P],
ASP	161	CG	10	1	8[O], 2[P],
GLU	162	OE2	11	1	8[O], 3[P],
GLU	162	OE1	8	1	2[P], 6[O],
GLU	162	CG	8	1	2[P], 6[O],
GLU	162	CD	9	1	2[P], 7[O],
MET	165	SD	5	1	4[O], 1[P],
MET	165	CE	3	1	2[O], 1[P],
MET	165	CG	1	1	1[O],
ILE	192	CG2	9	1	7[O], 2[P],
ILE	192	CD1	2	1	2[O],
ILE	192	CG1	2	1	2[O],
GLN	194	OE1	5	1	1[P], 4[O],
GLN	194	NE2	5	1	1[P], 4[O],
GLN	194	CD	5	1	1[P], 4[O],
GLN	194	CG	4	1	4[O],
LEU	209	CD2	6	1	4[O], 2[P],
LEU	209	CG	4	1	1[P], 3[O],
THR	211	OG1	3	1	1[C], 2[O],
THR	211	CG2	4	1	2[C], 2[O],
Total = 57

Download csv file of statistical distribution of contacts