Chlorine in PDB 6upd: Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose

All present enzymatic activity of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose:
3.1.3.12;

The structure of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose, PDB code: 6upd was solved by C.M.Harvey, K.H.O'toole, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.45 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.767, 52.955, 108.762, 90.00, 100.61, 90.00
R / Rfree (%)	21.8 / 26.2

The structure of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose (pdb code 6upd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose, PDB code: 6upd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:33.6 occ:1.00 O A:HOH460 3.0 26.0 1.0 N A:GLY61 3.2 29.2 1.0 O A:HOH426 3.2 24.9 1.0 NZ A:LYS175 3.3 27.1 1.0 O A:HOH485 3.4 41.3 1.0 O A:HOH444 3.4 33.8 1.0 OD1 A:ASP20 3.5 31.4 1.0 C6 C:GLC1 3.6 50.2 1.0 CG2 A:THR201 3.6 29.6 1.0 CA A:GLY61 3.7 29.5 1.0 O A:HOH410 3.7 31.9 1.0 CE A:LYS175 3.9 26.0 1.0 CE1 A:HIS82 3.9 37.7 1.0 C A:SER60 4.2 25.6 1.0 ND1 A:HIS82 4.3 33.3 1.0 MG A:MG301 4.4 29.2 1.0 O6 C:GLC1 4.4 53.7 1.0 CG A:ASP20 4.4 26.3 1.0 CA A:SER60 4.4 32.2 1.0 OD2 A:ASP20 4.6 32.2 1.0 OG A:SER60 4.6 30.8 1.0 NE2 A:HIS82 4.8 31.4 1.0 O5 C:GLC1 4.9 47.8 1.0 C5 C:GLC1 4.9 43.8 1.0 CB A:THR201 4.9 28.7 1.0 C A:GLY61 4.9 29.0 1.0

Chlorine binding site 2 out of 2 in the Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium in Complex with Trehalose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:45.6 occ:1.00 O6 D:GLC1 2.7 62.1 1.0 O B:HOH418 2.9 45.2 1.0 O B:HOH411 3.1 34.6 1.0 NZ B:LYS175 3.3 39.6 1.0 N B:GLY61 3.3 45.0 1.0 OD1 B:ASP20 3.4 41.6 1.0 O B:HOH423 3.6 41.3 1.0 CG2 B:THR201 3.6 34.6 1.0 CA B:GLY61 3.9 45.4 1.0 CE B:LYS175 4.0 40.3 1.0 C6 D:GLC1 4.1 58.8 1.0 CE1 B:HIS82 4.1 46.0 1.0 O5 D:GLC1 4.1 67.9 1.0 C B:SER60 4.2 46.9 1.0 MG B:MG303 4.2 44.9 1.0 CG B:ASP20 4.3 47.1 1.0 CA B:SER60 4.3 42.5 1.0 ND1 B:HIS82 4.5 43.9 1.0 OD2 B:ASP20 4.5 45.5 1.0 C5 D:GLC1 4.7 62.4 1.0 CB B:SER60 4.8 54.2 1.0 CB B:THR201 4.8 35.4 1.0 OD1 B:ASP202 5.0 40.2 1.0 NE2 B:HIS82 5.0 46.0 1.0

C.M.Harvey, K.H.O'toole, C.Liu, P.Mariano, D.Dunaway-Mariano, K.N.Allen. Structural Analysis of Binding Determinants Ofsalmonella Typhimuriumtrehalose-6-Phosphate Phosphatase Using Ground-State Complexes. Biochemistry V. 59 3247 2020.
ISSN: ISSN 0006-2960
PubMed: 32786412
DOI: 10.1021/ACS.BIOCHEM.0C00317