› 5gmm

X-ray diffraction
2Å resolution

Crystal structure of human Carbonic anhydrase I in complex with polmacoxib

Released:
DOI: 10.2210/pdb5gmm/pdb
PDB entry 5gmm coloured by chain, front view.
PDB entry 5gmm coloured by chain, side view.
PDB entry 5gmm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural insight into the inhibition of carbonic anhydrase by the COX-2-selective inhibitor polmacoxib (CG100649).
Kim HT, Cha H, Hwang KY
Biochem Biophys Res Commun 478 1-6 (2016)
PMID: 27475498

Function and Biology Details

Reactions catalysed: 
H(2)CO(3) = CO(2) + H(2)O
Urea = cyanamide + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133680 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 261 amino acids
Theoretical weight: 28.91 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00915 (Residues: 1-261; Coverage: 100%)
Gene name: CA1
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

2 bound ligands:
Ligand ZN 3 x ZN
Ligand 949 6 x 949
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PAL/PLS BEAMLINE 5C (4A)
Spacegroup: P212121
Unit cell:
a: 46.265Å b: 87.953Å c: 142.58Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.175 0.227
Expression system: Escherichia coli

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Citations

2 citation in other articles

A Randomized, Multicenter, Phase III Trial to Evaluate the Efficacy and Safety of Polmacoxib Compared with Celecoxib and Placebo for Patients with Osteoarthritis.
Lee et al. (2017)
1 more

1 mention without citation

Repurposing of World-Approved Drugs for Potential Inhibition against Human Carbonic Anhydrase I: A Computational Study.
Zheng et al. (2023)