› 1md9

X-ray diffraction
2.8Å resolution

CRYSTAL STRUCTURE OF DhbE IN COMPLEX WITH DHB AND AMP

Released:
DOI: 10.2210/pdb1md9/pdb
PDB entry 1md9 coloured by chain, front view.
PDB entry 1md9 coloured by chain, side view.
PDB entry 1md9 coloured by chain, top view.
Source organism: Bacillus subtilis
Primary publication:
Crystal structure of DhbE, an archetype for aryl acid activating domains of modular nonribosomal peptide synthetases.
May JJ, Kessler N, Marahiel MA, Stubbs MT
Proc Natl Acad Sci U S A 99 12120-5 (2002)
PMID: 12221282

Function and Biology Details

Reaction catalysed: 
(1a) ATP + 2,3-dihydroxybenzoate = diphosphate + (2,3-dihydroxybenzoyl)adenylate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-154201 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
2,3-dihydroxybenzoate-AMP ligase Chain: A
Molecule details ›
Chain: A
Length: 539 amino acids
Theoretical weight: 60.36 KDa
Source organism: Bacillus subtilis
Expression system: Escherichia coli
UniProt:
  • Canonical: P40871 (Residues: 1-539; Coverage: 100%)
Gene names: BSU31980, dhbE, entE
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand AMP 1 x AMP
Ligand DBH 1 x DBH
1 modified residue:
Ligand MSE 8 x MSE

Experiments and Validation Details

Entry percentile scores
Spacegroup: P31
Unit cell:
a: 66.9Å b: 66.9Å c: 114.8Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.232 0.232 0.288
Expression system: Escherichia coli

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Citations

23 review citations

Siderophore-based iron acquisition and pathogen control.
Miethke et al. (2007)
22 more

8 mentions without citation

Conformational dynamics in the Acyl-CoA synthetases, adenylation domains of non-ribosomal peptide synthetases, and firefly luciferase.
Gulick AM. (2009)
7 more