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: ADP_A_4(1BS1) / Model_2(1BS1/A) = [4.6]	Download	874.50	-2.58	MSGQIYFVSGIDTEIGKTYATGFLAKLWTEQGKKVITQKLIQTGNADISEDIQKHREIMGQGWFQEDHDKLTMPEIFSYPASPHLATRLDNREIDFQKIENATKTLAERFEIVLLEGAGGLMVPLTTSLLTIDYVAQHQFPVILVTSGRLGSINHTLLSLEALKSRGLKLKALVYNLKDESKDPLISQDTSNYLKDHLAIHFPEAEWIELAKMNELKN
Consensus [pKd Mean = 4.60]	-	874 (s=0)	-2 (s=0)	MSGQIYFVSGIDTEIGKTYATGFLAKLWTEQGKKVITQKLIQTGNADISEDIQKHREIMGQGWFQEDHDKLTMPEIFSYPASPHLATRLDNREIDFQKIENATKTLAERFEIVLLEGAGGLMVPLTTSLLTIDYVAQHQFPVILVTSGRLGSINHTLLSLEALKSRGLKLKALVYNLKDESKDPLISQDTSNYLKDHLAIHFPEAEWIELAKMNELKN

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]
VAL	8	CG1	2	1	2[O],
ILE	11	CG1	1	1	1[O],
ASP	12	OD1	1	1	1[O],
ASP	12	CG	1	1	1[O],
THR	13	CG2	4	1	3[O], 1[P],
THR	13	OG1	8	1	1[C], 5[O], 2[P],
GLU	14	CG	18	1	9[O], 1[N], 2[P], 6[C],
GLU	14	OE1	17	1	5[C], 10[O], 2[P],
GLU	14	OE2	20	1	7[C], 10[O], 1[N], 2[P],
GLU	14	CD	19	1	6[C], 2[P], 1[N], 10[O],
ILE	15	CG2	8	1	5[O], 2[P], 1[C],
ILE	15	CG1	11	1	2[P], 7[O], 2[C],
ILE	15	CD1	5	1	4[O], 1[P],
LYS	17	CE	8	1	6[O], 2[P],
LYS	17	CD	7	1	2[P], 5[O],
LYS	17	CG	9	1	2[P], 7[O],
LYS	17	NZ	9	1	2[P], 7[O],
THR	18	CG2	13	1	8[O], 2[P], 3[C],
THR	18	OG1	12	1	3[C], 2[P], 7[O],
TYR	19	CE1	14	1	5[N], 2[O], 7[C],
TYR	19	CE2	12	1	6[C], 1[O], 5[N],
TYR	19	CD1	19	1	8[C], 5[O], 5[N], 1[P],
TYR	19	CD2	17	1	4[O], 5[N], 1[P], 7[C],
TYR	19	CZ	12	1	5[C], 5[N], 2[O],
TYR	19	CG	22	1	10[C], 6[O], 5[N], 1[P],
THR	21	OG1	2	1	2[O],
LYS	39	CE	3	1	2[O], 1[P],
LYS	39	CD	1	1	1[O],
LYS	39	NZ	6	1	5[O], 1[P],
LYS	54	NZ	1	1	1[O],
LYS	54	CE	1	1	1[O],
ARG	56	CZ	10	1	1[C], 7[O], 2[P],
ARG	56	CG	9	1	2[P], 7[O],
ARG	56	CD	9	1	2[P], 7[O],
ARG	56	NE	10	1	7[O], 2[P], 1[C],
MET	59	CG	2	1	2[O],
MET	59	CE	1	1	1[O],
GLU	116	OE1	8	1	6[O], 2[P],
GLU	116	OE2	9	1	2[P], 7[O],
GLU	116	CG	6	1	5[O], 1[P],
GLU	116	CD	8	1	6[O], 2[P],
VAL	145	CG1	7	1	4[O], 1[N], 2[P],
VAL	145	CG2	2	1	2[O],
SER	147	OG	10	1	4[C], 4[O], 2[N],
ASN	176	ND2	24	1	2[P], 5[N], 7[O], 10[C],
ASN	176	OD1	16	1	7[C], 1[P], 5[N], 3[O],
ASN	176	CG	18	1	8[C], 4[O], 5[N], 1[P],
Total = 47

Download csv file of statistical distribution of contacts