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: ADP_A_4(2D2F) / Model_2(2D2F/A) = [5.6]	Download	910.05	-0.57	MKKKGTIMSVLEIKDLHVEIEGKEILKGVNLTLKTGEIAAIMGPNGTGKSTLSAAIMGNPNYEVTKGEVLFDGVNILELEVDERARMGLFLAMQYPSEIPGITNAEFLRAAMNAGKEDDEKISVREFITKLDEKMELLNMKEEMAERYLNEGFSGGEKKRNEILQLLMLEPTFALLDEIDSGLDIDALKVVSKGVNAMRGEGFGAMIITHYQRLLNYITPDVVHVMMEGRVVLSGGPELAARLEREGYAKLAEELGYDYKEEL
Consensus [pKd Mean = 5.60]	-	910 (s=0)	0 (s=0)	MKKKGTIMSVLEIKDLHVEIEGKEILKGVNLTLKTGEIAAIMGPNGTGKSTLSAAIMGNPNYEVTKGEVLFDGVNILELEVDERARMGLFLAMQYPSEIPGITNAEFLRAAMNAGKEDDEKISVREFITKLDEKMELLNMKEEMAERYLNEGFSGGEKKRNEILQLLMLEPTFALLDEIDSGLDIDALKVVSKGVNAMRGEGFGAMIITHYQRLLNYITPDVVHVMMEGRVVLSGGPELAARLEREGYAKLAEELGYDYKEEL

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]
ILE	20	CD1	12	1	1[O], 5[N], 6[C],
ILE	20	CG1	12	1	1[O], 5[N], 6[C],
ILE	20	CG2	18	1	3[O], 10[C], 5[N],
GLU	21	OE1	7	1	4[C], 3[N],
GLU	21	OE2	12	1	5[N], 7[C],
GLU	21	CG	9	1	4[C], 5[N],
GLU	21	CD	10	1	5[N], 5[C],
LYS	23	CD	17	1	3[O], 10[C], 4[N],
LYS	23	CG	15	1	9[C], 3[N], 3[O],
LYS	23	NZ	18	1	4[N], 10[C], 4[O],
LYS	23	CE	18	1	4[O], 10[C], 4[N],
ILE	25	CG2	23	1	9[O], 2[P], 3[N], 9[C],
ILE	25	CG1	22	1	10[C], 5[N], 1[P], 6[O],
ILE	25	CD1	22	1	6[O], 1[P], 5[N], 10[C],
LEU	26	CD1	1	1	1[O],
LEU	26	CD2	8	1	5[O], 2[C], 1[P],
LEU	26	CG	2	1	1[C], 1[O],
PRO	44	CG	3	1	2[O], 1[P],
PRO	44	CD	3	1	2[O], 1[P],
ASN	45	CG	7	1	2[P], 5[O],
ASN	45	OD1	7	1	2[P], 5[O],
ASN	45	ND2	7	1	2[P], 5[O],
THR	47	OG1	11	1	2[C], 2[P], 7[O],
THR	47	CG2	6	1	4[O], 1[P], 1[C],
LYS	49	CG	10	1	7[O], 1[C], 2[P],
LYS	49	CD	8	1	2[P], 6[O],
LYS	49	CE	8	1	6[O], 2[P],
LYS	49	NZ	10	1	7[O], 1[C], 2[P],
SER	50	OG	10	1	7[O], 1[C], 2[P],
THR	51	CG2	18	1	7[C], 2[N], 2[P], 7[O],
THR	51	OG1	24	1	2[P], 3[N], 9[C], 10[O],
ASN	61	CG	2	1	1[C], 1[N],
ASN	61	ND2	2	1	1[C], 1[N],
ASN	61	OD1	1	1	1[N],
TYR	62	CD2	14	1	6[C], 5[N], 3[O],
TYR	62	CG	6	1	4[C], 2[N],
TYR	62	CE1	11	1	3[O], 4[N], 4[C],
TYR	62	CD1	5	1	2[N], 3[C],
TYR	62	CZ	18	1	8[C], 5[N], 1[P], 4[O],
TYR	62	CE2	19	1	4[O], 1[P], 5[N], 9[C],
ASP	177	OD2	3	1	1[P], 2[O],
ASP	177	CG	3	1	1[P], 2[O],
ASP	177	OD1	8	1	6[O], 2[P],
ILE	179	CG2	6	1	5[O], 1[P],
ILE	179	CG1	5	1	1[P], 4[O],
ILE	179	CD1	8	1	2[P], 6[O],
ILE	208	CG1	1	1	1[O],
ILE	208	CD1	1	1	1[O],
ILE	208	CG2	5	1	4[O], 1[P],
HIS	210	CG	1	1	1[O],
HIS	210	ND1	3	1	2[O], 1[P],
HIS	210	CE1	1	1	1[O],
MET	226	CG	1	1	1[O],
MET	226	SD	4	1	1[P], 3[O],
MET	226	CE	6	1	1[C], 1[P], 4[O],
Total = 55

Download csv file of statistical distribution of contacts