PDB entry 4xud

View 4xud on RCSB PDB site
Description: Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid)
Class: transferase/transferase inhibitor
Keywords: COMT, catechol-O-methyltransferase, transferase-transferase inhibitor complex
Deposited on 2015-01-25, released 2015-04-15
The last revision prior to the SCOPe 2.07 freeze date was dated 2017-11-22, with a file datestamp of 2017-11-17.
Experiment type: XRAY
Resolution: 2.4 Å
R-factor: N/A
AEROSPACI score: 0.23 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Catechol O-methyltransferase
    Species: Homo sapiens [TaxId:9606]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P21964 (0-217)
      • engineered mutation (3)
    Domains in SCOPe 2.07: d4xuda_
  • Heterogens: 43H, MG, SAM, MES, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4xudA (A:)
    nllagdtkeqrilnhvlqhaepgnaqsvleaidtyceqkewamnvgdkkgkivdaviqeh
    qpsvllelgaycgysavrmarllspgarlitieinpdcaaitqrmvdfagvkdkvtlvvg
    asqdiipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvicpgap
    dflahvrgsscfecthyqsfleyrevvdglekaiykgp