› 6i3e

X-ray diffraction
1.07Å resolution

Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide

Released:
DOI: 10.2210/pdb6i3e/pdb
PDB entry 6i3e coloured by chain, front view.
PDB entry 6i3e coloured by chain, side view.
PDB entry 6i3e coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Glöckner S, Ngo K, Sager CP, Hüfner-Wulsdorf T, Heine A, Klebe G
ACS Chem Biol 15 675-685 (2020)
PMID: 32027480

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: 265 amino acids
Theoretical weight: 29.81 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00918 (Residues: 1-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase

Ligands and Environments

7 bound ligands:
Ligand ZN 1 x ZN
Ligand DMS 2 x DMS
Ligand NA 2 x NA
Ligand HG 1 x HG
Ligand MBO 1 x MBO
Ligand CIT 1 x CIT
Ligand H1Z 2 x H1Z
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P21
Unit cell:
a: 42.483Å b: 41.487Å c: 71.915Å
α: 90° β: 104.22° γ: 90°
R-values:
R R work R free
0.13 0.129 0.146
Expression system: Escherichia coli BL21(DE3)

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Citations

1 review citation

Reconsidering anion inhibitors in the general context of drug design studies of modulators of activity of the classical enzyme carbonic anhydrase.
Nocentini et al. (2021)
6 other articles