› 3rz5

X-ray diffraction
1.65Å resolution

Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase

Released:
DOI: 10.2210/pdb3rz5/pdb
PDB entry 3rz5 coloured by chain, front view.
PDB entry 3rz5 coloured by chain, side view.
PDB entry 3rz5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
Mecinović J, Snyder PW, Mirica KA, Bai S, Mack ET, Kwant RL, Moustakas DT, Héroux A, Whitesides GM
J Am Chem Soc 133 14017-26 (2011)
PMID: 21790183

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: 259 amino acids
Theoretical weight: 29.16 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00918 (Residues: 2-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

3 bound ligands:
Ligand ZN 1 x ZN
Ligand RZ5 1 x RZ5
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P21
Unit cell:
a: 42.298Å b: 41.631Å c: 72.3Å
α: 90° β: 104.52° γ: 90°
R-values:
R R work R free
0.15 0.148 0.202
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

The Molecular Origin of Enthalpy/Entropy Compensation in Biomolecular Recognition.
Fox et al. (2018)
6 more

1 mention without citation

Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
Mecinović et al. (2011)