› 5u0y

X-ray diffraction
1.88Å resolution

E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid

Released:
DOI: 10.2210/pdb5u0y/pdb
Model geometry
Fit model/data
PDB entry 5u0y coloured by chain, front view.
PDB entry 5u0y coloured by chain, side view.
PDB entry 5u0y coloured by chain, top view.
Source organism: Escherichia coli CFT073
Primary publication:
8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Dennis ML, Lee MD, Harjani JR, Ahmed M, DeBono AJ, Pitcher NP, Wang ZC, Chhabra S, Barlow N, Rahmani R, Cleary B, Dolezal O, Hattarki M, Aurelio L, Shonberg J, Graham B, Peat TS, Baell JB, Swarbrick JD
Chemistry 24 1922-1930 (2018)
PMID: 29171692

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-199626 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydropteroate synthase Chains: A, B
Molecule details ›
Chains: A, B
Length: 284 amino acids
Theoretical weight: 30.8 KDa
Source organism: Escherichia coli CFT073
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0AC13 (Residues: 1-282; Coverage: 100%)
Gene names: JW3144, b3177, dhpS, folP
Sequence domains: Pterin binding enzyme
Structure domains: Dihydropteroate synthase-like

Ligands and Environments

2 bound ligands:
Ligand 7PJ 2 x 7PJ
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: C2
Unit cell:
a: 94.936Å b: 85.236Å c: 84.775Å
α: 90° β: 111.48° γ: 90°
R-values:
R R work R free
0.208 0.206 0.238
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Folic Acid Antagonists: Antimicrobial and Immunomodulating Mechanisms and Applications.
Fernández-Villa et al. (2019)
1 more