› 3u16

X-ray diffraction
2.1Å resolution

Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzyloxy)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Released:
DOI: 10.2210/pdb3u16/pdb
PDB entry 3u16 coloured by chain, front view.
PDB entry 3u16 coloured by chain, side view.
PDB entry 3u16 coloured by chain, top view.
Source organism: Acinetobacter baumannii ACICU
Primary publication:
Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
Neres J, Engelhart CA, Drake EJ, Wilson DJ, Fu P, Boshoff HI, Barry CE, Gulick AM, Aldrich CC
J Med Chem 56 2385-405 (2013)
PMID: 23437866

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-164109 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptide arylation enzyme Chains: A, B
Molecule details ›
Chains: A, B
Length: 544 amino acids
Theoretical weight: 60.87 KDa
Source organism: Acinetobacter baumannii ACICU
Expression system: Escherichia coli BL21(DE3)
Structure domains: N-terminal domain of ligase-like

Ligands and Environments

4 bound ligands:
Ligand H89 2 x H89
Ligand CA 6 x CA
Ligand MPD 1 x MPD
Ligand MRD 1 x MRD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL11-1
Spacegroup: P212121
Unit cell:
a: 66.093Å b: 144.78Å c: 148.675Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.185 0.219
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Fluorination methods in drug discovery.
Yerien et al. (2016)
1 more

3 mentions without citation

Structural advances toward understanding the catalytic activity and conformational dynamics of modular nonribosomal peptide synthetases.
Patel et al. (2023)
2 more