› 5flp

X-ray diffraction
1.71Å resolution

Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination

Released:
DOI: 10.2210/pdb5flp/pdb
PDB entry 5flp coloured by chain, front view.
PDB entry 5flp coloured by chain, side view.
PDB entry 5flp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination.
Woods LA, Dolezal O, Ren B, Ryan JH, Peat TS, Poulsen SA
J Med Chem 59 2192-204 (2016)
PMID: 26882437

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: 260 amino acids
Theoretical weight: 29.29 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
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

3 bound ligands:
Ligand ZN 1 x ZN
Ligand DMS 1 x DMS
Ligand 6J5 2 x 6J5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: P21
Unit cell:
a: 42.387Å b: 41.472Å c: 72.287Å
α: 90° β: 104.43° γ: 90°
R-values:
R R work R free
0.148 0.146 0.192
Expression system: Escherichia coli BL21

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Citations

8 review citations

Advances in structure-based drug discovery of carbonic anhydrase inhibitors.
Supuran CT. (2017)
7 more