› 8rbp

X-ray diffraction
1.15Å resolution

Crystal structure of chimeric human carbonic anhydrase IX with 4-chloro-2-(cyclohexylsulfanyl)-N-(2-hydroxyethyl)-5-sulfamoylbenzamide

Released:
DOI: 10.2210/pdb8rbp/pdb
PDB entry 8rbp coloured by chain, front view.
PDB entry 8rbp coloured by chain, side view.
PDB entry 8rbp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
From X-ray crystallographic structure to intrinsic thermodynamics of protein-ligand binding using carbonic anhydrase isozymes as a model system.
Paketurytė-Latvė V, Smirnov A, Manakova E, Baranauskiene L, Petrauskas V, Zubrienė A, Matulienė J, Dudutienė V, Čapkauskaitė E, Zakšauskas A, Leitans J, Gražulis S, Tars K, Matulis D
IUCrJ 11 556-569 (2024)
PMID: 38856178

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:

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: 29.24 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

4 bound ligands:
Ligand ZN 1 x ZN
Ligand EA3 1 x EA3
Ligand DMS 2 x DMS
Ligand MES 1 x MES
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Spacegroup: P21
Unit cell:
a: 42.122Å b: 41.305Å c: 72.116Å
α: 90° β: 104.29° γ: 90°
R-values:
R R work R free
0.12 0.118 0.146
Expression system: Escherichia coli BL21(DE3)

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