› 4xxr

X-ray diffraction
1.18Å resolution

Atomic Resolution X-Ray Crystal Structure of a Ruthenocene Conjugated Beta-Lactam Antibiotic in Complex with CTX-M-14 E166A Beta-Lactamase

Released:
DOI: 10.2210/pdb4xxr/pdb
PDB entry 4xxr coloured by chain, front view.
PDB entry 4xxr coloured by chain, side view.
PDB entry 4xxr coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Antibacterial properties and atomic resolution X-ray complex crystal structure of a ruthenocene conjugated β-lactam antibiotic.
Lewandowski EM, Skiba J, Torelli NJ, Rajnisz A, Solecka J, Kowalski K, Chen Y
Chem Commun (Camb) 51 6186-9 (2015)
PMID: 25753149

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-192210 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chains: A, B
Molecule details ›
Chains: A, B
Length: 263 amino acids
Theoretical weight: 27.94 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9L5C7 (Residues: 29-291; Coverage: 100%)
Gene names: BKL28_004840, BKL28_005521, BXT93_06855, CTX-M-14, E4K51_21070, EIA08_25160, ETN48_p0088, HL563_21800, HL563_23665, RCS101_P0028, RCS103_P0010, RCS30_P0082, RCS56_P0085, RCS60_P0031, RCS63_P0006, RCS65_P0008, RCS66_P0053, RCS68_P0054, SAMEA4362930_00013, SAMEA4363083_00099, SAMEA4370290_00046, beta-lactamase CTX-M-14, bla, bla CTX-M-14, bla-CTX-M-14a, blaCTX-M-14, blaCTX-M-14a, blaCTX-M-14b, blaCTX-M-14c, blaCTX-M-27b, blaUOE-2, blatoho-3, pCT_085, pHK01_011
Sequence domains:
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

4 bound ligands:
Ligand K 2 x K
Ligand JSD 2 x JSD
Ligand JSC 3 x JSC
Ligand JSE 1 x JSE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P21
Unit cell:
a: 44.899Å b: 106.775Å c: 47.903Å
α: 90° β: 101.87° γ: 90°
R-values:
R R work R free
0.126 0.125 0.153
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Bio-Organometallic Derivatives of Antibacterial Drugs.
Sierra et al. (2019)
1 more

5 mentions without citation

Rational approaches towards inorganic and organometallic antibacterials.
Hess J. (2022)
4 more