Fluorine 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:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat, PDB code: 4kyh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F203 b:28.4 occ:1.00 F1 A:ZST203 0.0 28.4 1.0 C19 A:ZST203 1.3 29.0 1.0 F2 A:ZST203 2.1 28.8 1.0 F3 A:ZST203 2.2 31.9 1.0 C15 A:ZST203 2.3 26.6 1.0 C16 A:ZST203 3.0 24.5 1.0 C14 A:ZST203 3.3 25.9 1.0 CB B:LYS151 3.5 17.1 1.0 O B:VAL150 3.7 16.4 1.0 CG1 B:VAL150 4.0 17.1 1.0 CA B:LYS151 4.1 17.7 1.0 C B:VAL150 4.3 17.1 1.0 C12 A:ZST203 4.3 24.8 1.0 N B:LYS151 4.4 17.6 1.0 CD B:LYS151 4.5 17.1 1.0 C13 A:ZST203 4.5 27.4 1.0 CG B:LYS151 4.5 16.7 1.0 C11 A:ZST203 4.9 25.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F203 b:28.8 occ:1.00 F2 A:ZST203 0.0 28.8 1.0 C19 A:ZST203 1.3 29.0 1.0 F1 A:ZST203 2.1 28.4 1.0 F3 A:ZST203 2.1 31.9 1.0 C15 A:ZST203 2.3 26.6 1.0 C14 A:ZST203 2.6 25.9 1.0 C16 A:ZST203 3.5 24.5 1.0 C13 A:ZST203 4.0 27.4 1.0 O B:VAL150 4.2 16.4 1.0 CG1 B:VAL150 4.2 17.1 1.0 C12 A:ZST203 4.6 24.8 1.0 C11 A:ZST203 4.8 25.5 1.0 C B:VAL150 5.0 17.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Mouse Glyoxalase I Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:31.9 occ:1.00 F3 A:ZST203 0.0 31.9 1.0 C19 A:ZST203 1.4 29.0 1.0 F2 A:ZST203 2.1 28.8 1.0 F1 A:ZST203 2.2 28.4 1.0 C15 A:ZST203 2.4 26.6 1.0 C16 A:ZST203 3.0 24.5 1.0 C14 A:ZST203 3.5 25.9 1.0 C12 A:ZST203 4.3 24.8 1.0 C13 A:ZST203 4.7 27.4 1.0 C11 A:ZST203 5.0 25.5 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