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_25(2D2F/A) = [5.6]	Download	614.18	-0.57	MSVLEIKNLHVSIEEKEILKGVNLTMKTGEIHAIMGPNGTGKSTLSAAIMGNPNYEVTEGEILFDGKNVLDLEVDERARLGLFLAMQYPSEIPGITNAEFMRAAINAKRDENDKISVMAFLKKLDEKMALLNMPEEMAERYLNEGFSGGEKKRNEILQLLMLEPTFAILDEIDSGLDIDALKVVAKGVNEMRGDNFGALIITHYQRLLNYITPDVVHIMMEGRVVMTGNADLAKRLEAEGYAGISKELGIDYKEEEA
Consensus [pKd Mean = 5.60]	-	614 (s=0)	0 (s=0)	MSVLEIKNLHVSIEEKEILKGVNLTMKTGEIHAIMGPNGTGKSTLSAAIMGNPNYEVTEGEILFDGKNVLDLEVDERARLGLFLAMQYPSEIPGITNAEFMRAAINAKRDENDKISVMAFLKKLDEKMALLNMPEEMAERYLNEGFSGGEKKRNEILQLLMLEPTFAILDEIDSGLDIDALKVVAKGVNEMRGDNFGALIITHYQRLLNYITPDVVHIMMEGRVVMTGNADLAKRLEAEGYAGISKELGIDYKEEEA

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	13	CG2	18	1	5[N], 3[O], 10[C],
ILE	13	CG1	12	1	1[O], 5[N], 6[C],
ILE	13	CD1	12	1	1[O], 5[N], 6[C],
GLU	14	CD	10	1	5[C], 5[N],
GLU	14	OE1	7	1	3[N], 4[C],
GLU	14	CG	9	1	5[N], 4[C],
GLU	14	OE2	12	1	5[N], 7[C],
LYS	16	CG	15	1	3[O], 3[N], 9[C],
LYS	16	NZ	18	1	4[N], 4[O], 10[C],
LYS	16	CE	18	1	4[N], 4[O], 10[C],
LYS	16	CD	17	1	10[C], 3[O], 4[N],
ILE	18	CG2	23	1	3[N], 9[O], 2[P], 9[C],
ILE	18	CD1	22	1	6[O], 5[N], 10[C], 1[P],
ILE	18	CG1	22	1	6[O], 5[N], 10[C], 1[P],
LEU	19	CD2	8	1	2[C], 1[P], 5[O],
LEU	19	CG	2	1	1[C], 1[O],
LEU	19	CD1	1	1	1[O],
PRO	37	CG	3	1	2[O], 1[P],
PRO	37	CD	3	1	1[P], 2[O],
ASN	38	ND2	7	1	5[O], 2[P],
ASN	38	CG	7	1	5[O], 2[P],
ASN	38	OD1	7	1	2[P], 5[O],
THR	40	CG2	6	1	1[C], 1[P], 4[O],
THR	40	OG1	11	1	7[O], 2[P], 2[C],
LYS	42	NZ	10	1	1[C], 2[P], 7[O],
LYS	42	CD	8	1	6[O], 2[P],
LYS	42	CG	10	1	7[O], 2[P], 1[C],
LYS	42	CE	8	1	2[P], 6[O],
SER	43	OG	10	1	2[P], 1[C], 7[O],
THR	44	OG1	24	1	10[O], 3[N], 9[C], 2[P],
THR	44	CG2	18	1	2[N], 7[O], 2[P], 7[C],
ASN	54	CG	2	1	1[N], 1[C],
ASN	54	OD1	1	1	1[N],
ASN	54	ND2	2	1	1[N], 1[C],
TYR	55	CZ	18	1	4[O], 5[N], 8[C], 1[P],
TYR	55	CE2	19	1	9[C], 1[P], 4[O], 5[N],
TYR	55	CE1	11	1	3[O], 4[N], 4[C],
TYR	55	CG	6	1	4[C], 2[N],
TYR	55	CD1	5	1	3[C], 2[N],
TYR	55	CD2	14	1	6[C], 3[O], 5[N],
ASP	170	CG	3	1	2[O], 1[P],
ASP	170	OD2	3	1	1[P], 2[O],
ASP	170	OD1	8	1	2[P], 6[O],
ILE	172	CG2	6	1	1[P], 5[O],
ILE	172	CG1	5	1	1[P], 4[O],
ILE	172	CD1	8	1	2[P], 6[O],
ILE	201	CG1	1	1	1[O],
ILE	201	CG2	5	1	4[O], 1[P],
ILE	201	CD1	1	1	1[O],
HIS	203	CE1	1	1	1[O],
HIS	203	ND1	3	1	2[O], 1[P],
HIS	203	CG	1	1	1[O],
MET	219	SD	4	1	3[O], 1[P],
MET	219	CE	6	1	1[P], 1[C], 4[O],
MET	219	CG	1	1	1[O],
Total = 55

Download csv file of statistical distribution of contacts