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: ACP_A_4(4AYX) / Model_102(4AYX/A) = [4.0]	Download	529.03	9.21	MSIIEMRDVVKKYDNGTTALRGVSVSVQPGEFAYIVGPSGAGKSTFIRSLYREVKIDKGSLSVAGFNLVKIKKKDVPLLRRSVGVVFQDYKLLPKKTVYENIAYAMEVIGENRRNIKRRVMEVLDLVGLKHKVRSFPNELSGGEQQRIAIARAIVNNPKVLIADEPTGNLDPDNSWEIMNLLERINLQGTTILMATHNSQIVNTLRHRVIAIENGRVVRDESKGEYGYDD
Consensus [pKd Mean = 4.00]	-	529 (s=0)	9 (s=0)	MSIIEMRDVVKKYDNGTTALRGVSVSVQPGEFAYIVGPSGAGKSTFIRSLYREVKIDKGSLSVAGFNLVKIKKKDVPLLRRSVGVVFQDYKLLPKKTVYENIAYAMEVIGENRRNIKRRVMEVLDLVGLKHKVRSFPNELSGGEQQRIAIARAIVNNPKVLIADEPTGNLDPDNSWEIMNLLERINLQGTTILMATHNSQIVNTLRHRVIAIENGRVVRDESKGEYGYDD

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]
PRO	38	CD	1	1	1[O],
SER	39	OG	9	1	2[P], 1[C], 6[O],
LYS	43	NZ	11	1	3[P], 1[C], 7[O],
LYS	43	CD	9	1	2[P], 6[O], 1[C],
LYS	43	CG	10	1	3[P], 6[O], 1[C],
LYS	43	CE	11	1	3[P], 1[C], 7[O],
SER	44	OG	15	1	3[P], 9[O], 3[C],
THR	45	CG2	14	1	5[O], 6[C], 2[N], 1[P],
THR	45	OG1	24	1	3[N], 2[P], 10[C], 9[O],
PHE	46	CG	1	1	1[O],
PHE	46	CD1	3	1	3[O],
PHE	46	CE1	2	1	2[O],
ILE	47	CD1	1	1	1[O],
ARG	48	CZ	23	1	5[N], 1[P], 10[C], 7[O],
ARG	48	CD	14	1	4[N], 1[P], 5[C], 4[O],
ARG	48	CG	8	1	2[C], 3[O], 1[P], 2[N],
ARG	48	NE	18	1	5[N], 1[P], 7[C], 5[O],
VAL	54	CG1	1	1	1[N],
GLN	88	OE1	11	1	7[O], 1[C], 3[P],
GLN	88	NE2	7	1	4[O], 1[C], 2[P],
GLN	88	CD	7	1	2[P], 1[C], 4[O],
GLN	88	CG	5	1	1[P], 4[O],
ASP	164	CG	7	1	5[O], 2[P],
ASP	164	OD2	11	1	7[O], 1[C], 3[P],
ASP	164	OD1	10	1	2[P], 1[C], 7[O],
THR	167	CG2	5	1	3[O], 1[C], 1[P],
THR	167	OG1	4	1	1[P], 3[O],
LEU	205	CG	3	1	1[P], 2[O],
LEU	205	CD1	10	1	7[O], 3[P],
LEU	205	CD2	3	1	2[O], 1[P],
HIS	207	ND1	4	1	3[O], 1[P],
HIS	207	CD2	3	1	2[O], 1[P],
HIS	207	CE1	8	1	1[C], 5[O], 2[P],
HIS	207	CG	3	1	1[P], 2[O],
HIS	207	NE2	8	1	1[C], 5[O], 2[P],
GLU	221	OE1	5	1	4[O], 1[P],
GLU	221	CG	1	1	1[O],
GLU	221	CD	4	1	3[O], 1[P],
GLU	221	OE2	8	1	2[P], 1[C], 5[O],
Total = 39

Download csv file of statistical distribution of contacts