› 5ll4

X-ray diffraction
1.12Å resolution

Crystal structure of human carbonic anhydrase isozyme II with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide

Released:
DOI: 10.2210/pdb5ll4/pdb
PDB entry 5ll4 coloured by chain, front view.
PDB entry 5ll4 coloured by chain, side view.
PDB entry 5ll4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Capkauskaite E, Linkuviene V, Smirnov A, Milinaviciute G, Timm D, Kasiliauskaite A, Manakova E, Grazulis S, Matulis D
Chemistryselect (2017)

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 260 amino acids
Theoretical weight: 29.29 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
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

6 bound ligands:
Ligand ZN 2 x ZN
Ligand DMS 2 x DMS
Ligand BCN 2 x BCN
Ligand PEG 1 x PEG
Ligand MLA 2 x MLA
Ligand 6YH 2 x 6YH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Spacegroup: P1
Unit cell:
a: 42.11Å b: 41.174Å c: 72.084Å
α: 90° β: 104.21° γ: 90°
R-values:
R R work R free
0.133 0.131 0.171
Expression system: Escherichia coli BL21(DE3)

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