› 4daf

X-ray diffraction
2.5Å resolution

Crystal structure of B. anthracis DHPS with compound 19

Released:
DOI: 10.2210/pdb4daf/pdb
PDB entry 4daf coloured by chain, front view.
PDB entry 4daf coloured by chain, side view.
PDB entry 4daf coloured by chain, top view.
Source organism: Bacillus anthracis str. A2012
Primary publication:
Structure-based design of novel pyrimido[4,5-c]pyridazine derivatives as dihydropteroate synthase inhibitors with increased affinity.
Zhao Y, Hammoudeh D, Yun MK, Qi J, White SW, Lee RE
ChemMedChem 7 861-70 (2012)
PMID: 22416048

Function and Biology Details

Reaction catalysed: 
6-hydroxymethyl-7,8-dihydropterin diphosphate + 4-aminobenzoate = diphosphate + dihydropteroate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-182609 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydropteroate synthase Chains: A, B
Molecule details ›
Chains: A, B
Length: 297 amino acids
Theoretical weight: 32.88 KDa
Source organism: Bacillus anthracis str. A2012
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q81VW8 (Residues: 4-280; Coverage: 99%)
Gene names: GBAA_0071, folP
Sequence domains: Pterin binding enzyme
Structure domains: Dihydropteroate synthase-like

Ligands and Environments

2 bound ligands:
Ligand 0J4 2 x 0J4
Ligand SO4 8 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P6222
Unit cell:
a: 98.371Å b: 98.371Å c: 263.131Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.237 0.236 0.27
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Folate biosynthesis pathway: mechanisms and insights into drug design for infectious diseases.
Bertacine Dias et al. (2018)
2 more

1 mention without citation

Structure-based design of novel pyrimido[4,5-c]pyridazine derivatives as dihydropteroate synthase inhibitors with increased affinity.
Zhao et al. (2012)