› 6xzy

X-ray diffraction
1.66Å resolution

crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide

Released:
DOI: 10.2210/pdb6xzy/pdb
PDB 6xzy coloured by chain and viewed from the front.
PDB 6xzy coloured by chain and viewed from the side.
PDB 6xzy coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Ali M, Bozdag M, Farooq U, Angeli A, Carta F, Berto P, Zanotti G, Supuran CT
Int J Mol Sci 21 (2020)
PMID: 32272689

Function and Biology Details

Reaction catalysed: 
H(2)CO(3) = CO(2) + H(2)O
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
monomeric (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

2 bound ligands:
Ligand ZN 2 x ZN
Ligand O5N 2 x O5N
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P212121
Unit cell:
a: 62.513Å b: 70.852Å c: 121.562Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.186 0.221

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Citations

5 citation in other articles

Identification of non-classical hCA XII inhibitors using combination of computational approaches for drug design and discovery.
Al-Sanea et al. (2021)
4 more