Chlorine in PDB 6ezh: Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand

All present enzymatic activity of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand:
3.1.1.7;

The structure of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand, PDB code: 6ezh was solved by G.Santoni, J.Lalut, D.Karila, C.Lecoutey, A.Davis, F.Nachon, I.Sillman, J.Sussman, M.Weik, T.Maurice, P.Dallemagne, C.Rochais, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.09 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.440, 106.740, 150.750, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 27.3

The binding sites of Chlorine atom in the Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand (pdb code 6ezh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand, PDB code: 6ezh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:51.7 occ:1.00 CL A:C6H603 0.0 51.7 1.0 C23 A:C6H603 1.8 50.5 1.0 C22 A:C6H603 2.8 45.7 1.0 C25 A:C6H603 2.8 39.5 1.0 O A:HOH918 2.9 20.2 1.0 N26 A:C6H603 3.3 37.0 1.0 O A:HOH822 3.3 12.9 1.0 O A:SER286 3.6 29.1 1.0 O A:HOH912 3.6 25.1 1.0 C29 A:C6H603 4.1 34.9 1.0 C04 A:C6H603 4.1 32.4 1.0 CE3 A:TRP279 4.3 10.2 1.0 CZ3 A:TRP279 4.4 17.1 1.0 C27 A:C6H603 4.6 34.5 1.0 C03 A:C6H603 4.6 27.1 1.0 C A:SER286 4.8 11.8 1.0 CD1 A:LEU282 4.9 3.3 1.0 CD2 A:TRP279 5.0 16.2 1.0

Chlorine binding site 2 out of 2 in the Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:41.6 occ:1.00 CL B:C6H603 0.0 41.6 1.0 C23 B:C6H603 1.8 44.3 1.0 C22 B:C6H603 2.8 43.5 1.0 C25 B:C6H603 2.8 43.7 1.0 O B:HOH801 3.1 23.1 1.0 N26 B:C6H603 3.3 32.2 1.0 O B:SER286 3.7 23.6 1.0 CE3 B:TRP279 4.0 21.8 1.0 C29 B:C6H603 4.1 30.4 1.0 C04 B:C6H603 4.1 34.9 1.0 CZ3 B:TRP279 4.3 23.9 1.0 CD1 B:LEU282 4.6 10.1 1.0 C27 B:C6H603 4.6 24.6 1.0 C03 B:C6H603 4.6 29.4 1.0 CD2 B:TRP279 4.7 23.5 1.0 O B:HOH925 4.8 14.1 1.0 C B:SER286 4.9 20.4 1.0

J.Lalut, G.Santoni, D.Karila, C.Lecoutey, A.Davis, F.Nachon, I.Silman, J.Sussman, M.Weik, T.Maurice, P.Dallemagne, C.Rochais. Novel Multitarget-Directed Ligands Targeting Acetylcholinesterase and SIGMA1RECEPTORS As Lead Compounds For Treatment of Alzheimer'S Disease: Synthesis, Evaluation, and Structural Characterization of Their Complexes with Acetylcholinesterase. Eur J Med Chem V. 162 234 2018.
ISSN: ISSN 1768-3254
PubMed: 30447434
DOI: 10.1016/J.EJMECH.2018.10.064