› 2mlm

Solution NMR

Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor

Released:
DOI: 10.2210/pdb2mlm/pdb
PDB entry 2mlm coloured by chain, ensemble of 20 models, front view.
PDB entry 2mlm coloured by chain, ensemble of 20 models, side view.
PDB entry 2mlm coloured by chain, ensemble of 20 models, top view.
Source organism: Staphylococcus aureus CA-347
Primary publication:
Discovery and structure-activity relationship studies of irreversible benzisothiazolinone-based inhibitors against Staphylococcus aureus sortase A transpeptidase.
Zhulenkovs D, Rudevica Z, Jaudzems K, Turks M, Leonchiks A
Bioorg Med Chem 22 5988-6003 (2014)
PMID: 25282649

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-163006 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Sortase family protein Chain: A
Molecule details ›
Chain: A
Length: 148 amino acids
Theoretical weight: 16.83 KDa
Source organism: Staphylococcus aureus CA-347
Expression system: Escherichia coli BL21(DE3)
Structure domains: Sortase

Ligands and Environments

1 bound ligand:
Ligand 2W7 1 x 2W7
No modified residues

Experiments and Validation Details

Entry percentile scores
Chemical shift assignment: 90%
Refinement method: torsion angle dynamics, simulated annealing
Expression system: Escherichia coli BL21(DE3)

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Citations

5 review citations

Multidrug-Resistant Enterococcal Infections: New Compounds, Novel Antimicrobial Therapies?
van Harten et al. (2017)
4 more

17 mentions without citation

Sortase Transpeptidases: Structural Biology and Catalytic Mechanism.
Jacobitz et al. (2017)
16 more