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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 4kyh:

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

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

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 4kyh

Go back to Fluorine Binding Sites List in 4kyh
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 4kyh

Go back to Fluorine Binding Sites List in 4kyh
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 4kyh

Go back to Fluorine Binding Sites List in 4kyh
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

Reference:

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
Page generated: Sun Dec 13 12:06:36 2020

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