› 9flf

X-ray diffraction
2.2Å resolution

Three-Dimensional Structure of Human Carbonic Anhydrase IX in Complex with a Covalent Inhibitor

Released:
DOI: 10.2210/pdb9flf/pdb
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PDB entry 9flf coloured by chain, front view.
PDB entry 9flf coloured by chain, side view.
PDB entry 9flf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Targeted anticancer pre-vinylsulfone covalent inhibitors of carbonic anhydrase IX.
Vaškevičius A, Baronas D, Leitans J, Kvietkauskaitė A, Rukšėnaitė A, Manakova E, Toleikis Z, Kaupinis A, Kazaks A, Gedgaudas M, Mickevičiūtė A, Juozapaitienė V, Schiöth HB, Jaudzems K, Valius M, Tars K, Gražulis S, Meyer-Almes FJ, Matulienė J, Zubrienė A, Dudutienė V, Matulis D
Elife 13 (2024)
PMID: 39688904

Function and Biology Details

Reaction catalysed: 
H(2)CO(3) = CO(2) + H(2)O
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172579 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 9 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 256 amino acids
Theoretical weight: 28.09 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
UniProt:
  • Canonical: Q16790 (Residues: 137-391; Coverage: 60%)
Gene names: CA9, G250, MN
Sequence domains: Eukaryotic-type carbonic anhydrase

Ligands and Environments

2 bound ligands:
Ligand ZN 4 x ZN
Ligand A1IDV 4 x A1IDV
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: R3
Unit cell:
a: 152.11Å b: 152.11Å c: 172.51Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.17 0.168 0.202
Expression system: Komagataella pastoris

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