› 6ufb

X-ray diffraction
1.67Å resolution

Carbonic anhydrase 2 with inhibitor (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide (11a/D1)

Released:
DOI: 10.2210/pdb6ufb/pdb
PDB entry 6ufb coloured by chain, front view.
PDB entry 6ufb coloured by chain, side view.
PDB entry 6ufb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Potent Dual-Tailed Benzenesulfonamide Inhibitors of Human Carbonic Anhydrases Implicated in Glaucoma and in Vivo Profiling of Their Intraocular Pressure-Lowering Action.
Fares M, Eldehna WM, Bua S, Lanzi C, Lucarini L, Masini E, Peat TS, Abdel-Aziz HA, Nocentini A, Keller PA, Supuran CT
J Med Chem 63 3317-3326 (2020)
PMID: 32031797

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-133681 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 2 Chain: A
Molecule details ›
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
Sequence domains: Eukaryotic-type carbonic anhydrase

Ligands and Environments

5 bound ligands:
Ligand ZN 1 x ZN
Ligand GOL 2 x GOL
Ligand Q64 1 x Q64
Ligand SO4 1 x SO4
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: P21
Unit cell:
a: 42.356Å b: 41.485Å c: 72.028Å
α: 90° β: 104.528° γ: 90°
R-values:
R R work R free
0.152 0.151 0.186
Expression system: Escherichia coli

Quick links

Citations

11 citation in other articles

Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
Bonardi et al. (2020)
10 more