PDB entry 4mds

View 4mds on RCSB PDB site
Description: Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding
Class: hydrolase/hydrolase inhibitor
Keywords: chymotrypsin-like, protease, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2013-08-23, released 2013-10-02
The last revision prior to the SCOPe 2.07 freeze date was dated 2013-11-06, with a file datestamp of 2013-11-01.
Experiment type: XRAY
Resolution: 1.6 Å
R-factor: 0.172
AEROSPACI score: 0.51 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: 3C-like proteinase
    Species: SARS coronavirus [TaxId:227859]
    Gene: 1a
    Database cross-references and differences (RAF-indexed):
    • Uniprot P0C6U8 (0-301)
      • expression tag (302)
    Domains in SCOPe 2.07: d4mdsa1, d4mdsa2
  • Heterogens: 23H, DMS, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4mdsA (A:)
    sgfrkmafpsgkvegcmvqvtcgtttlnglwlddtvycprhvictaedmlnpnyedllir
    ksnhsflvqagnvqlrvighsmqncllrlkvdtsnpktpkykfvriqpgqtfsvlacyng
    spsgvyqcamrpnhtikgsflngscgsvgfnidydcvsfcymhhmelptgvhagtdlegk
    fygpfvdrqtaqaagtdttitlnvlawlyaavingdrwflnrftttlndfnlvamkynye
    pltqdhvdilgplsaqtgiavldmcaalkellqngmngrtilgstiledeftpfdvvrqc
    sga