› 4e5d

X-ray diffraction
2.2Å resolution

2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex

Released:
DOI: 10.2210/pdb4e5d/pdb
PDB entry 4e5d coloured by chain, front view.
PDB entry 4e5d coloured by chain, side view.
PDB entry 4e5d coloured by chain, top view.
Source organism: Photinus pyralis
Primary publication:
Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter.
Thorne N, Shen M, Lea WA, Simeonov A, Lovell S, Auld DS, Inglese J
Chem Biol 19 1060-72 (2012)
PMID: 22921073

Function and Biology Details

Reaction catalysed: 
D-firefly luciferin + O(2) + ATP = firefly oxyluciferin + CO(2) + AMP + diphosphate + light
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140262 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Luciferin 4-monooxygenase Chain: A
Molecule details ›
Chain: A
Length: 550 amino acids
Theoretical weight: 60.82 KDa
Source organism: Photinus pyralis
UniProt:
  • Canonical: P08659 (Residues: 1-550; Coverage: 100%)
Sequence domains:
Structure domains: N-terminal domain of ligase-like

Ligands and Environments

1 bound ligand:
Ligand 0NJ 1 x 0NJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P41
Unit cell:
a: 83.939Å b: 83.939Å c: 96.976Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.188 0.232

Quick links

Citations

10 review citations

Docking Screens for Novel Ligands Conferring New Biology.
Irwin et al. (2016)
9 more

2 mentions without citation

Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter.
Thorne et al. (2012)
1 more