› 6ex1

X-ray diffraction
1.6Å resolution

Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor

Released:
DOI: 10.2210/pdb6ex1/pdb
PDB entry 6ex1 coloured by chain, front view.
PDB entry 6ex1 coloured by chain, side view.
PDB entry 6ex1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Chiaramonte N, Bua S, Ferraroni M, Nocentini A, Bonardi A, Bartolucci G, Durante M, Lucarini L, Chiapponi D, Dei S, Manetti D, Teodori E, Gratteri P, Masini E, Supuran CT, Romanelli MN
Eur J Med Chem 151 363-375 (2018)
PMID: 29635168

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
UniProt:
  • Canonical: P00915 (Residues: 1-261; Coverage: 100%)
Gene name: CA1
Sequence domains: Eukaryotic-type carbonic anhydrase

Ligands and Environments

4 bound ligands:
Ligand ZN 2 x ZN
Ligand N19 2 x N19
Ligand ACT 1 x ACT
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE MASSIF-1
Spacegroup: P212121
Unit cell:
a: 62.98Å b: 71.467Å c: 120.942Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.215 0.214 0.244

Quick links

Citations

1 review citation

Amino Acids as Building Blocks for Carbonic Anhydrase Inhibitors.
Chiaramonte et al. (2018)
7 other articles

1 mention without citation

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