› 4nir

X-ray diffraction
1.77Å resolution

Crystal structure of B. anthracis DHPS with compound 6: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol

Released:
DOI: 10.2210/pdb4nir/pdb
PDB entry 4nir coloured by chain, front view.
PDB entry 4nir coloured by chain, side view.
PDB entry 4nir coloured by chain, top view.
Source organism: Bacillus anthracis
Primary publication:
Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase.
Hammoudeh DI, Daté M, Yun MK, Zhang W, Boyd VA, Viacava Follis A, Griffith E, Lee RE, Bashford D, White SW
ACS Chem Biol 9 1294-302 (2014)
PMID: 24650357

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

Assemblies composition:
homo dimer (preferred)
homo tetramer
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
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q81VW8 (Residues: 5-280; Coverage: 99%)
Gene names: GBAA_0071, folP
Sequence domains: Pterin binding enzyme
Structure domains: Dihydropteroate synthase-like

Ligands and Environments

2 bound ligands:
Ligand SO4 11 x SO4
Ligand 6DH 3 x 6DH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P6222
Unit cell:
a: 98.338Å b: 98.338Å c: 263.415Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.194 0.192 0.22
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 review citations

Alternative modulation of protein-protein interactions by small molecules.
Fischer et al. (2015)
5 more