Chlorine in PDB 1hw6: Crystal Structure of Apo-2,5-Diketo-D-Gluconate Reductase

The structure of Crystal Structure of Apo-2,5-Diketo-D-Gluconate Reductase, PDB code: 1hw6 was solved by G.Sanli, M.Blaber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.030, 53.940, 89.750, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 26.8

The structure of Crystal Structure of Apo-2,5-Diketo-D-Gluconate Reductase also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Apo-2,5-Diketo-D-Gluconate Reductase (pdb code 1hw6). 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 Apo-2,5-Diketo-D-Gluconate Reductase, PDB code: 1hw6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Apo-2,5-Diketo-D-Gluconate Reductase


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 Apo-2,5-Diketo-D-Gluconate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl422 b:21.2 occ:1.00 N A:ASP100 3.1 11.8 1.0 NE A:ARG67 3.2 22.7 1.0 O A:HOH624 3.3 34.9 1.0 N A:GLN101 3.5 14.0 1.0 CB A:ASP100 3.6 15.6 1.0 O A:GLN101 3.7 12.3 1.0 O A:HOH483 3.7 26.6 1.0 CD A:ARG67 3.8 9.9 1.0 CA A:ASP100 3.8 13.2 1.0 CB A:LEU99 3.9 13.0 1.0 CD2 A:LEU99 4.0 17.5 1.0 CG A:GLN101 4.1 12.9 1.0 CG A:ARG67 4.1 7.9 1.0 C A:LEU99 4.1 10.9 1.0 C A:ASP100 4.1 17.7 1.0 CA A:LEU99 4.2 13.3 1.0 CZ A:ARG67 4.2 23.6 1.0 NH2 A:ARG67 4.3 9.8 1.0 CG A:ASP100 4.4 24.4 1.0 CA A:GLN101 4.5 12.6 1.0 CG A:LEU99 4.5 15.1 1.0 C A:GLN101 4.5 13.7 1.0 OD2 A:ASP100 4.6 30.4 1.0 CB A:GLN101 4.8 13.7 1.0 CD1 A:LEU99 4.9 13.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Apo-2,5-Diketo-D-Gluconate Reductase


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 Apo-2,5-Diketo-D-Gluconate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl424 b:24.4 occ:1.00 N A:GLN192 3.2 17.8 1.0 N A:LEU190 3.2 13.4 1.0 O A:HOH650 3.4 30.1 1.0 C A:GLY188 3.5 18.9 1.0 CA A:GLN192 3.6 17.7 1.0 CA A:GLY188 3.6 14.7 1.0 CA A:LEU190 3.7 12.5 1.0 C A:LEU190 3.7 19.5 1.0 CD A:PRO189 3.7 14.4 1.0 O A:GLY188 3.8 19.0 1.0 CG A:GLN192 3.8 35.2 1.0 N A:GLY191 3.8 17.8 1.0 CB A:LEU190 3.8 11.7 1.0 N A:PRO189 3.9 14.0 1.0 O A:LEU190 4.2 21.6 1.0 C A:GLY191 4.3 22.9 1.0 CB A:GLN192 4.3 18.5 1.0 C A:PRO189 4.3 15.3 1.0 CG A:LEU190 4.4 17.1 1.0 O A:HOH545 4.5 30.4 1.0 CG A:PRO189 4.6 17.7 1.0 CA A:PRO189 4.6 11.3 1.0 CA A:GLY191 4.6 17.9 1.0 N A:GLY188 4.8 14.3 1.0 CD1 A:LEU190 4.8 23.9 1.0 C A:GLN192 4.9 25.7 1.0

G.Sanli, M.Blaber. Structural Assembly of the Active Site in An Aldo-Keto Reductase By Nadph Cofactor. J.Mol.Biol. V. 309 1209 2001.
ISSN: ISSN 0022-2836
PubMed: 11399090
DOI: 10.1006/JMBI.2001.4739