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_C_3(1VCI) / Model_75(1VCI/A) = [5.3]	Download	1192.55	0.31	MIELKNISKKFGSRQLFSDTNLHFEGGKIYALIGTSGCGKTTLLNMIGRLEPYDKGQIIYDGTSLKDIKPSVFFRDYLGYLFQDFGLIESQTVKENLNLGLVGKKLKEKEKISLMKQALNRVNLSYLDLKQPIFELSGGEAQRVALAKIILKDPPLILADEPTASLDPKNSEELLSILESLKNPNRTIIIATHNPLIWEQVDQVIRVTDLSHR
Consensus [pKd Mean = 5.30]	-	1192 (s=0)	0 (s=0)	MIELKNISKKFGSRQLFSDTNLHFEGGKIYALIGTSGCGKTTLLNMIGRLEPYDKGQIIYDGTSLKDIKPSVFFRDYLGYLFQDFGLIESQTVKENLNLGLVGKKLKEKEKISLMKQALNRVNLSYLDLKQPIFELSGGEAQRVALAKIILKDPPLILADEPTASLDPKNSEELLSILESLKNPNRTIIIATHNPLIWEQVDQVIRVTDLSHR

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]
LYS	9	CG	3	1	2[C], 1[N],
LYS	9	CE	5	1	3[C], 2[N],
PHE	11	CE1	22	1	10[C], 6[O], 1[P], 5[N],
PHE	11	CD1	21	1	10[C], 6[O], 5[N],
PHE	11	CZ	21	1	5[N], 1[P], 10[C], 5[O],
PHE	11	CG	16	1	2[O], 9[C], 5[N],
PHE	11	CD2	14	1	2[O], 7[C], 5[N],
PHE	11	CE2	15	1	2[O], 8[C], 5[N],
ARG	14	NE	17	1	10[C], 3[O], 4[N],
ARG	14	CZ	14	1	3[O], 8[C], 3[N],
ARG	14	CD	18	1	10[C], 4[O], 4[N],
ARG	14	CG	17	1	3[O], 10[C], 4[N],
LEU	16	CG	26	1	10[C], 11[O], 2[P], 3[N],
LEU	16	CD2	28	1	2[P], 5[N], 10[C], 11[O],
LEU	16	CD1	29	1	4[N], 3[P], 12[O], 10[C],
PHE	17	CD1	1	1	1[O],
PHE	17	CG	1	1	1[O],
THR	35	CG2	1	1	1[O],
THR	35	OG1	4	1	3[O], 1[P],
SER	36	OG	12	1	8[O], 1[C], 3[P],
CYS	38	SG	11	1	3[P], 1[C], 7[O],
LYS	40	CD	12	1	3[P], 9[O],
LYS	40	CG	14	1	3[P], 10[O], 1[C],
LYS	40	CE	13	1	10[O], 3[P],
LYS	40	NZ	14	1	3[P], 10[O], 1[C],
THR	41	OG1	14	1	10[O], 1[C], 3[P],
THR	41	CG2	15	1	3[P], 2[C], 10[O],
THR	42	CG2	14	1	2[N], 1[P], 6[C], 5[O],
THR	42	OG1	28	1	3[P], 4[N], 12[O], 9[C],
ASN	45	ND2	7	1	1[N], 1[P], 4[O], 1[C],
ASN	45	CG	3	1	2[O], 1[P],
GLU	51	CG	2	1	2[N],
GLU	51	OE1	11	1	2[O], 4[C], 5[N],
GLU	51	CD	7	1	1[O], 3[C], 3[N],
GLU	51	OE2	8	1	2[N], 1[P], 3[C], 2[O],
ASP	160	CG	5	1	3[O], 2[P],
ASP	160	OD1	7	1	5[O], 2[P],
ASP	160	OD2	10	1	7[O], 3[P],
GLU	161	CD	1	1	1[O],
GLU	161	CG	1	1	1[O],
GLU	161	OE2	3	1	1[P], 2[O],
HIS	193	CD2	1	1	1[O],
HIS	193	CG	2	1	1[P], 1[O],
Total = 43

Download csv file of statistical distribution of contacts