Structure of PDB 2w3n Chain B Binding Site BS02

Receptor Information

>2w3n Chain B (length=225) Species: 5207 (Cryptococcus neoformans)

FHAEPLKEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQ
VKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQA
LLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTPGGTPLVRYLEPIIR
LKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVH
GWLYDLSTGNIVDLNVTQGPHPFVD

Ligand information

• Ligand ID: ACT
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
• InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-M
• SMILES:
  ACDLabs 10.04: [O-]C(=O)C
  OpenEye OEToolkits 1.5.0: CC(=O)[O-]
  CACTVS 3.341: CC([O-])=O
• Formula: C2 H3 O2
• Name: ACETATE ION
• DrugBank: DB14511
• PDB chain: 2w3n Chain B Residue 1235

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2w3n Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): C68 H124 C127 G128
• Binding residue (residue number reindexed from 1): C63 H119 C122 G123
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C68 D70 R72 H124 C127
• Catalytic site (residue number reindexed from 1): C63 D65 R67 H119 C122
• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0034599 cellular response to oxidative stress
• GO:0071244 cellular response to carbon dioxide

External links

• PDB: RCSB:2w3n, PDBe:2w3n, PDBj:2w3n
• PDBsum: 2w3n
• PubMed: 19071134
• UniProt: Q3I4V7