Zinc in PDB 4kyk: Crystal Structure of Mouse Glyoxalase I Complexed with Indomethacin

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

The structure of Crystal Structure of Mouse Glyoxalase I Complexed with Indomethacin, PDB code: 4kyk 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)	22.78 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.865, 65.396, 64.912, 90.00, 101.39, 90.00
R / Rfree (%)	19.9 / 25.7

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

Chlorine

(Cl)

1 atom

The binding sites of Zinc atom in the Crystal Structure of Mouse Glyoxalase I Complexed with Indomethacin (pdb code 4kyk). 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 Indomethacin, PDB code: 4kyk:
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 Indomethacin


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 Indomethacin within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:47.9 occ:1.00 NE2 A:HIS127 2.2 19.2 1.0 OE1 B:GLN34 2.3 29.1 1.0 O B:HOH422 2.4 23.7 1.0 OE1 B:GLU100 2.4 26.2 1.0 OE1 A:GLU173 2.7 28.9 1.0 OE2 A:GLU173 2.8 32.2 1.0 CE1 A:HIS127 2.9 19.2 1.0 CD A:GLU173 2.9 23.6 1.0 CD B:GLU100 3.2 23.3 1.0 O B:HOH430 3.2 30.5 1.0 OE2 B:GLU100 3.3 29.2 1.0 CD B:GLN34 3.3 24.0 1.0 CD2 A:HIS127 3.3 17.8 1.0 NE2 B:GLN34 3.6 28.7 1.0 ND1 A:HIS127 4.1 17.6 1.0 CG A:GLU173 4.2 22.8 1.0 CB A:GLU173 4.3 18.4 1.0 CG A:HIS127 4.4 14.9 1.0 CB B:MET36 4.5 16.2 1.0 CG B:GLU100 4.6 20.1 1.0 CG B:GLN34 4.6 19.9 1.0 CG B:MET36 4.7 16.7 1.0 CZ A:PHE163 4.9 17.9 1.0 CB B:GLU100 4.9 20.5 1.0 CE1 A:PHE163 5.0 20.7 1.0

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


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 Indomethacin within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn202 b:62.5 occ:1.00 OE1 A:GLN34 2.2 30.0 1.0 NE2 B:HIS127 2.2 18.5 1.0 OE2 B:GLU173 2.3 24.3 1.0 OE2 A:GLU100 2.5 28.5 1.0 O A:HOH334 2.6 28.8 1.0 OE1 A:GLU100 2.7 25.9 1.0 CD A:GLU100 2.9 23.1 1.0 CE1 B:HIS127 3.0 15.0 1.0 CD A:GLN34 3.1 24.6 1.0 O A:HOH335 3.3 36.3 1.0 CD2 B:HIS127 3.4 15.9 1.0 NE2 A:GLN34 3.4 21.4 1.0 CD B:GLU173 3.5 22.7 1.0 OE1 B:GLU173 4.0 32.9 1.0 ND1 B:HIS127 4.2 15.6 1.0 CG A:GLU100 4.3 18.4 1.0 CB A:MET36 4.4 14.1 1.0 CG B:HIS127 4.4 13.2 1.0 CG A:GLN34 4.5 18.1 1.0 CB B:GLU173 4.6 18.7 1.0 CG B:GLU173 4.6 15.2 1.0 CG A:MET36 4.6 15.8 1.0 CB A:GLU100 4.7 18.9 1.0 C12 B:IMN300 4.9 27.8 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