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Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors

X-ray diffraction
1.45Å resolution
PDB entry 4e4a coloured by chain, front view.
PDB entry 4e4a coloured by chain, side view.
PDB entry 4e4a coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Carbonic anhydrase 2
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Multimeric state: monomeric
Accessible surface area: 11591.65 Å2
Buried surface area: 513.01 Å2
Dissociation area: 120.68 Å2
Dissociation energy (ΔGdiss): 1.87 kcal/mol
Dissociation entropy (TΔSdiss): 3.33 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-133681

Macromolecules

Carbonic anhydrase 2
Chain: A
Length: 260 amino acids
Theoretical weight: 29.29 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00918 (Residues: 1-260; Coverage: 100%)
Gene name: CA2
Pfam: Eukaryotic-type carbonic anhydrase
InterPro:
CATH: Alpha carbonic anhydrase
Carbonic anhydrase 2 in PDB entry 4e4a, assembly 1, front view.
Carbonic anhydrase 2 in PDB entry 4e4a, assembly 1, side view.
Carbonic anhydrase 2 in PDB entry 4e4a, assembly 1, top view.
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