PDB entry 2hal

View 2hal on RCSB PDB site
Description: An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors
Class: hydrolase/hydrolase inhibitor
Keywords: hepatitis a virus, 3c protease, inhibitor design, methylketone, episulfide, picornain, hydrolase-hydrolase inhibitor complex
Deposited on 2006-06-13, released 2006-08-08
The last revision prior to the SCOPe 2.08 freeze date was dated 2011-07-13, with a file datestamp of 2011-05-08.
Experiment type: XRAY
Resolution: 1.35 Å
R-factor: 0.185
AEROSPACI score: 0.7 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Hepatitis A Protease 3C
    Species: Hepatitis A virus [TaxId:12092]
    Gene: 3C
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81090 (0-211)
      • engineered mutation (23)
    Domains in SCOPe 2.08: d2hala_
  • Chain 'I':
    Compound: n-acetyl-leucyl-phenylalanyl-phenylalanyl-glutamate-fluoromethylketone inhibitor
    Database cross-references and differences (RAF-indexed):
    • PDB 2HAL (Start-4)
      • microheterogeneity (3)
  • Heterogens: BBL, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >2halA (A:)
    stleiaglvrknlvqfgvgekngsvrwvmnalgvkddwllvpshaykfekdyemmefyfn
    rggtyysisagnvviqsldvgfqdvvlmkvptipkfrditqhfikkgdvpralnrlatlv
    ttvngtpmlisegplkmeekatyvhkkndgttvdltvdqawrgkgeglpgmcggalvssn
    qsiqnailgihvaggnsilvaklvtqemfqni
    

  • Chain 'I':
    No sequence available.