› 3s72

X-ray diffraction
1.6Å resolution

The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase

Released:
DOI: 10.2210/pdb3s72/pdb
PDB entry 3s72 coloured by chain, front view.
PDB entry 3s72 coloured by chain, side view.
PDB entry 3s72 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Snyder PW, Mecinovic J, Moustakas DT, Thomas SW, Harder M, Mack ET, Lockett MR, Héroux A, Sherman W, Whitesides GM
Proc Natl Acad Sci U S A 108 17889-94 (2011)
PMID: 22011572

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: B
Molecule details ›
Chain: B
Length: 258 amino acids
Theoretical weight: 29.07 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00918 (Residues: 3-260; Coverage: 99%)
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 EVE 1 x EVE
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: 42.13Å b: 41.449Å c: 72.524Å
α: 90° β: 104.53° γ: 90°
R-values:
R R work R free
0.161 0.159 0.199
Expression system: Escherichia coli BL21(DE3)

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Citations

25 review citations

Finding the sweet spot: the role of nature and nurture in medicinal chemistry.
Hann et al. (2012)
24 more

1 mention without citation

Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Snyder et al. (2011)