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Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies

X-ray diffraction
2Å resolution
PDB entry 2i87 coloured by chain, front view.
PDB entry 2i87 coloured by chain, side view.
PDB entry 2i87 coloured by chain, top view.
Source organism: Staphylococcus aureus subsp. aureus COL
Assembly composition:
homo dimer (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: D-alanine--D-alanine ligase
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Multimeric state: homo dimer
Accessible surface area: 29070.06 Å2
Buried surface area: 4811.96 Å2
Dissociation area: 2,257.98 Å2
Dissociation energy (ΔGdiss): 14.48 kcal/mol
Dissociation entropy (TΔSdiss): 14.39 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-177181

Macromolecules

D-alanine--D-alanine ligase
Chains: A, B
Length: 364 amino acids
Theoretical weight: 41.35 KDa
Source organism: Staphylococcus aureus subsp. aureus COL
Expression system: Escherichia coli
UniProt:
  • Canonical: Q5HEB7 (Residues: 1-356; Coverage: 100%)
Gene names: SACOL2074, ddl
Pfam:
InterPro:
CATH:
D-alanine--D-alanine ligase in PDB entry 2i87, assembly 1, front view.
D-alanine--D-alanine ligase in PDB entry 2i87, assembly 1, side view.
D-alanine--D-alanine ligase in PDB entry 2i87, assembly 1, top view.
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