Chlorine in PDB 2bu3: Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4

All present enzymatic activity of Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4:
2.3.2.15;

The structure of Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4, PDB code: 2bu3 was solved by D.Vivares, P.Arnoux, D.Pignol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.59 / 1.4
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.253, 58.259, 72.561, 90.00, 108.87, 90.00
R / Rfree (%)	17.4 / 18.8

The structure of Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4 also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4 (pdb code 2bu3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4, PDB code: 2bu3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1241 b:10.1 occ:1.00 O B:HOH2028 3.1 11.5 1.0 O A:HOH2065 3.2 15.2 1.0 N A:GLN100 3.3 8.2 1.0 NE2 A:GLN100 3.4 6.6 1.0 CG A:GLN100 3.7 7.0 1.0 CB A:GLN100 3.8 7.9 1.0 CG1 A:VAL62 4.0 5.5 1.0 CD A:GLN100 4.0 6.9 1.0 CA A:THR99 4.1 9.4 1.0 CD1 A:ILE76 4.1 7.4 1.0 CA A:GLN100 4.2 8.5 1.0 C A:THR99 4.2 8.5 1.0 CB A:VAL62 4.3 4.8 1.0 CG2 A:VAL62 4.5 5.5 1.0 O A:HOH2061 4.6 12.3 1.0 OG1 A:THR99 4.6 13.0 1.0 CB A:THR99 4.7 10.8 1.0 CG2 A:THR99 4.7 11.8 1.0 CG1 A:ILE76 4.7 6.1 1.0 O A:HOH2062 4.8 17.0 1.0 O B:HOH2034 4.8 27.0 1.0 O B:HOH2048 4.8 10.3 1.0 O A:HOH2036 5.0 17.8 1.0

Chlorine binding site 2 out of 2 in the Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acyl-Enzyme Intermediate Between ALR0975 and Glutathione at pH 3.4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1241 b:9.8 occ:1.00 O B:HOH2046 3.1 8.2 1.0 O B:HOH2088 3.2 15.3 1.0 O B:HOH2027 3.3 24.6 1.0 N B:GLN100 3.3 5.8 1.0 NE2 B:GLN100 3.3 5.2 1.0 CG B:GLN100 3.7 5.9 1.0 CB B:GLN100 3.9 5.8 1.0 CA B:THR99 4.0 5.4 1.0 CD B:GLN100 4.0 5.3 1.0 CB B:THR99 4.0 5.9 1.0 CG1 B:VAL62 4.0 5.5 1.0 C B:THR99 4.1 5.4 1.0 CA B:GLN100 4.2 6.5 1.0 CB B:VAL62 4.4 4.5 1.0 CD1 B:ILE76 4.4 8.4 1.0 O B:HOH2082 4.6 8.1 1.0 CG2 B:VAL62 4.7 5.4 1.0 O A:HOH2037 4.7 8.3 1.0 O B:HOH2080 4.7 14.2 1.0 O B:HOH2047 4.8 21.5 1.0 CG2 B:THR99 4.8 6.1 1.0 O B:HOH2049 4.9 17.4 1.0 CG1 B:ILE76 5.0 6.0 1.0

D.Vivares, P.Arnoux, D.Pignol. A Papain-Like Enzyme at Work: Native and Acyl- Enzyme Intermediate Structures in Phytochelatin Synthesis. Proc.Natl.Acad.Sci.Usa V. 102 18848 2005.
ISSN: ISSN 0027-8424
PubMed: 16339904
DOI: 10.1073/PNAS.0505833102