› 1ex8

X-ray diffraction
1.85Å resolution

CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE COMPLEXED WITH HP4A, THE TWO-SUBSTRATE-MIMICKING INHIBITOR

Released:
DOI: 10.2210/pdb1ex8/pdb
PDB entry 1ex8 coloured by chain, front view.
PDB entry 1ex8 coloured by chain, side view.
PDB entry 1ex8 coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: synthesis and biochemical and crystallographic studies.
Shi G, Blaszczyk J, Ji X, Yan H
J Med Chem 44 1364-71 (2001)
PMID: 11311059

Function and Biology Details

Reaction catalysed: 
ATP + 6-hydroxymethyl-7,8-dihydropterin = AMP + 6-hydroxymethyl-7,8-dihydropterin diphosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150686 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Chain: A
Molecule details ›
Chain: A
Length: 158 amino acids
Theoretical weight: 17.97 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P26281 (Residues: 2-159; Coverage: 99%)
Gene names: JW0138, b0142, folK
Sequence domains: 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase (HPPK)
Structure domains: 7,8-Dihydro-6-hydroxymethylpterin-pyrophosphokinase HPPK

Ligands and Environments

3 bound ligands:
Ligand MG 1 x MG
Ligand CL 1 x CL
Ligand A4P 1 x A4P
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P212121
Unit cell:
a: 38.053Å b: 61.857Å c: 67.106Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.185 0.203 0.242
Expression system: Escherichia coli BL21(DE3)

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Citations

8 review citations

The folic acid biosynthesis pathway in bacteria: evaluation of potential for antibacterial drug discovery.
Bermingham et al. (2002)
7 more

2 mentions without citation

Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Shi et al. (2012)
1 more