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
Keywords: Hepatitis A virus, 3C protease, inhibitor design, methylketone, episulfide, picornain
Deposited on 2006-06-13, released 2006-08-08
The last revision prior to the SCOP 1.73 freeze date was dated 2006-08-29, with a file datestamp of 2007-06-04.
Experiment type: XRAY
Resolution: 1.35 Å
R-factor: 0.185
AEROSPACI score: 0.69 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Hepatitis A Protease 3C
    Species: Hepatitis A virus
    Gene: 3C
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81090 (0-211)
      • engineered (23)
    Domains in SCOP 1.73: d2hala1
  • Chain 'I':
    Compound: Three residue peptide
  • Heterogens: ACE, BBL, MKE, EKE, 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.