› 4f7v

X-ray diffraction
1.73Å resolution

Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1D (HP26)

Released:
DOI: 10.2210/pdb4f7v/pdb
PDB entry 4f7v coloured by chain, front view.
PDB entry 4f7v coloured by chain, side view.
PDB entry 4f7v coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Bisubstrate analog inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: new lead exhibits a distinct binding mode.
Shi G, Shaw G, Li Y, Wu Y, Yan H, Ji X
Bioorg Med Chem 20 4303-9 (2012)
PMID: 22727779

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 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 K-12
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

1 bound ligand:
Ligand J1D 1 x J1D
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: P21212
Unit cell:
a: 53.118Å b: 70.581Å c: 36.261Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.176 0.172 0.222
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

Utility of the Biosynthetic Folate Pathway for Targets in Antimicrobial Discovery.
Bourne CR. (2014)
3 more

2 mentions without citation

Bisubstrate analog inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: new lead exhibits a distinct binding mode.
Shi et al. (2012)
1 more