› 3g34

X-ray diffraction
1.31Å resolution

CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE)

Released:
DOI: 10.2210/pdb3g34/pdb
PDB entry 3g34 coloured by chain, front view.
PDB entry 3g34 coloured by chain, side view.
PDB entry 3g34 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 Chains: A, B
Molecule details ›
Chains: A, B
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

3 bound ligands:
Ligand 1CE 4 x 1CE
Ligand PO4 2 x PO4
Ligand DMS 3 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P21
Unit cell:
a: 45.141Å b: 106.886Å c: 47.445Å
α: 90° β: 101.63° γ: 90°
R-values:
R R work R free
0.156 0.155 0.18
Expression system: Escherichia coli

Quick links

Citations

21 review citations

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

4 mentions without citation

Tetrazoles via Multicomponent Reactions.
Neochoritis et al. (2019)
3 more