› 3g30

X-ray diffraction
1.8Å resolution

CTX-M-9 class A beta-lactamase complexed with compound 3 (G30)

Released:
DOI: 10.2210/pdb3g30/pdb
PDB entry 3g30 coloured by chain, front view.
PDB entry 3g30 coloured by chain, side view.
PDB entry 3g30 coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Molecular docking and ligand specificity in fragment-based inhibitor discovery.
Chen Y, Shoichet BK
Nat Chem Biol 5 358-64 (2009)
PMID: 19305397

Function and Biology Details

Reaction catalysed: 
A beta-lactam + H(2)O = a substituted beta-amino acid
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-192212 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chain: A
Molecule details ›
Chain: A
Length: 263 amino acids
Theoretical weight: 27.97 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9L5C8 (Residues: 29-291; Coverage: 100%)
Gene names: RCS51_P0174, bla CTX-M-9, blaCTX-M-9, blaCTX-M-9a, blaCTX-M-9b
Sequence domains:
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

1 bound ligand:
Ligand G30 3 x G30
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P3221
Unit cell:
a: 41.803Å b: 41.803Å c: 230.542Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.21 0.208 0.245
Expression system: Escherichia coli

Quick links

Citations

21 review citations

Beware of docking!
Chen YC. (2015)
20 more

2 mentions without citation

Molecular docking and ligand specificity in fragment-based inhibitor discovery.
Chen et al. (2009)
1 more