Zinc in PDB 4kyh: Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat

All present enzymatic activity of Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat:
4.4.1.5;

The structure of Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat, PDB code: 4kyh was solved by J.Zhai, M.Yuan, L.Zhang, Y.Chen, H.Zhang, S.Chen, Y.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.69 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.781, 64.716, 65.361, 90.00, 101.90, 90.00
R / Rfree (%)	17.2 / 23.6

The structure of Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Zinc atom in the Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat (pdb code 4kyh). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat, PDB code: 4kyh:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:14.9 occ:1.00 NE2 A:GLN34 2.0 11.2 1.0 OE1 A:GLU100 2.1 21.2 1.0 NE2 B:HIS127 2.1 9.0 1.0 O B:HOH249 2.6 15.7 1.0 OE2 B:GLU173 2.7 20.3 1.0 CD A:GLU100 2.8 17.5 1.0 OE2 A:GLU100 2.8 18.2 1.0 CE1 B:HIS127 2.9 11.8 1.0 CD A:GLN34 3.1 14.6 1.0 CD2 B:HIS127 3.2 11.3 1.0 OE1 A:GLN34 3.5 15.0 1.0 CD B:GLU173 3.9 18.9 1.0 ND1 B:HIS127 4.1 13.0 1.0 CG A:GLU100 4.2 14.3 1.0 CG B:HIS127 4.3 10.4 1.0 CB A:MET36 4.4 10.7 1.0 CG A:GLN34 4.4 11.6 1.0 OE1 B:GLU173 4.5 20.4 1.0 C6 A:ZST203 4.5 26.5 1.0 CG A:MET36 4.6 9.3 1.0 CB A:GLU100 4.7 13.1 1.0 O B:HOH250 4.8 22.2 1.0 CB B:GLU173 4.9 14.0 1.0 CG B:GLU173 5.0 15.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn202 b:23.0 occ:1.00 OE1 B:GLU100 1.9 20.7 1.0 OE2 A:GLU173 2.0 21.3 1.0 NE2 B:GLN34 2.0 16.4 1.0 NE2 A:HIS127 2.4 12.1 1.0 O B:HOH238 2.4 13.4 1.0 CD B:GLU100 2.7 19.7 1.0 OE2 B:GLU100 2.9 20.4 1.0 CD A:GLU173 3.0 19.7 1.0 CD B:GLN34 3.1 18.4 1.0 CD2 A:HIS127 3.3 12.6 1.0 CE1 A:HIS127 3.3 13.9 1.0 OE1 A:GLU173 3.4 23.0 1.0 OE1 B:GLN34 3.5 19.6 1.0 CG B:GLU100 4.1 17.5 1.0 CG B:GLN34 4.3 13.8 1.0 CG A:GLU173 4.3 15.8 1.0 ND1 A:HIS127 4.4 12.4 1.0 CG A:HIS127 4.4 11.3 1.0 CB B:MET36 4.5 12.5 1.0 CB B:GLU100 4.5 17.6 1.0 CB A:GLU173 4.5 14.5 1.0 CG B:MET36 4.6 11.0 1.0 CE1 A:PHE163 5.0 14.8 1.0

J.Zhai, H.Zhang, L.Zhang, Y.Zhao, S.Chen, Y.Chen, X.Peng, Q.Li, M.Yuan, X.Hu. Zopolrestat As A Human Glyoxalase I Inhibitor and Its Structural Basis Chemmedchem 2013.
ISSN: ESSN 1860-7187
PubMed: 23857942
DOI: 10.1002/CMDC.201300243