Chlorine in PDB 8d8y: Crystal Structure of Choe N147A Mutant in Complex with Acetylthiocholine

The structure of Crystal Structure of Choe N147A Mutant in Complex with Acetylthiocholine, PDB code: 8d8y was solved by V.D.Pham, R.Shi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.00 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.632, 81.786, 81.258, 90, 99.83, 90
R / Rfree (%)	15.4 / 18.6

The binding sites of Chlorine atom in the Crystal Structure of Choe N147A Mutant in Complex with Acetylthiocholine (pdb code 8d8y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Choe N147A Mutant in Complex with Acetylthiocholine, PDB code: 8d8y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Choe N147A Mutant in Complex with Acetylthiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Choe N147A Mutant in Complex with Acetylthiocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:13.1 occ:0.30 O7 A:AT3401 0.4 24.9 0.7 C5 A:AT3401 0.8 29.7 0.7 C6 A:AT3401 2.1 28.1 0.7 S24 A:AT3401 2.2 44.7 0.7 OG A:SER38 2.9 16.3 1.0 N A:GLY98 3.1 14.0 1.0 C3 A:AT3401 3.2 39.3 0.7 N A:SER38 3.3 12.4 1.0 SD A:ETM404 3.4 29.1 0.3 CB A:SER38 3.5 13.8 1.0 CA A:GLY98 3.5 14.8 1.0 CB A:ASP37 3.6 12.4 1.0 CG A:ASP37 4.0 14.3 1.0 CA A:SER38 4.0 12.8 1.0 CB A:ALA147 4.1 14.2 1.0 C A:GLY98 4.1 12.0 1.0 C A:GLY97 4.3 13.1 1.0 OD2 A:ASP37 4.3 15.0 1.0 C A:ASP37 4.3 11.8 1.0 N A:ALA99 4.4 11.6 1.0 CA A:ASP37 4.4 11.0 1.0 C2 A:AT3401 4.5 42.2 0.7 OD1 A:ASP37 4.5 13.5 1.0 CA A:GLY97 4.5 13.9 1.0 C1 A:ETM404 4.5 27.6 0.3 O A:HOH557 4.7 12.2 1.0 C8 A:AT3401 4.8 44.5 0.7 N A:ALA147 4.8 12.2 1.0 CA A:ALA147 4.8 13.2 1.0 O A:GLY98 4.9 12.4 1.0 O A:ALA99 4.9 11.9 1.0 C9 A:AT3401 4.9 42.5 0.7 NE2 A:HIS288 4.9 15.6 1.0 N1 A:AT3401 5.0 44.1 0.7

Chlorine binding site 2 out of 2 in the Crystal Structure of Choe N147A Mutant in Complex with Acetylthiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Choe N147A Mutant in Complex with Acetylthiocholine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:18.7 occ:0.30 O7 B:AT3401 0.3 29.3 0.7 C5 B:AT3401 0.9 38.5 0.7 C6 B:AT3401 2.1 37.3 0.7 S24 B:AT3401 2.3 46.2 0.7 OG B:SER38 2.8 21.2 1.0 N B:GLY98 3.1 18.3 1.0 C3 B:AT3401 3.1 40.3 0.7 N B:SER38 3.3 17.1 1.0 CB B:SER38 3.4 19.6 1.0 CB B:ASP37 3.5 16.3 1.0 CA B:GLY98 3.6 19.1 1.0 SD B:ETM404 3.6 39.1 0.3 CG B:ASP37 3.9 16.9 1.0 CA B:SER38 4.0 18.6 1.0 C B:GLY98 4.2 19.5 1.0 C1 B:ETM404 4.2 36.1 0.3 CB B:ALA147 4.2 18.4 1.0 C B:GLY97 4.2 19.0 1.0 C B:ASP37 4.2 17.5 1.0 CA B:ASP37 4.3 17.1 1.0 OD2 B:ASP37 4.3 18.9 1.0 N B:ALA99 4.4 17.4 1.0 CA B:GLY97 4.4 19.8 1.0 OD1 B:ASP37 4.5 18.2 1.0 C2 B:AT3401 4.5 42.8 0.7 O B:HOH544 4.7 17.1 1.0 C8 B:AT3401 4.7 43.7 0.7 N B:ALA147 4.8 16.4 1.0 CA B:ALA147 4.9 17.9 1.0 O B:GLY98 4.9 18.6 1.0 NE2 B:HIS288 4.9 22.4 1.0 O B:ALA99 4.9 17.3 1.0 C B:SER38 5.0 16.3 1.0

V.D.Pham, M.Couture, L.-A.Lortie, M.-E.Picard, S.Charette, R.Levesque, R.Shi. Crystal Structures of Bacterial Acetylcholinesterase Choe Provide Insights Into the Plasticity of Catalytic Ser in Regulating the Active Site Geometry and the Functional State of the Sgnh Hydrolases To Be Published.