PDB entry 4xue

View 4xue on RCSB PDB site
Description: Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b
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: 2.3 Å
R-factor: N/A
AEROSPACI score: 0.24 (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): Domains in SCOPe 2.07: d4xuea_
  • Chain 'B':
    Compound: Catechol O-methyltransferase
    Species: Homo sapiens [TaxId:9606]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P21964 (1-214)
      • expression tag (0)
    Domains in SCOPe 2.07: d4xueb1, d4xueb2
  • Heterogens: 43J, MG, SAM, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4xueA (A:)
    agdtkeqrilnhvlqhaepgnaqsvleaidtyceqkewamnvgdkkgkivdaviqehqps
    vllelgaycgysavrmarllspgarlitieinpdcaaitqrmvdfagvkdkvtlvvgasq
    diipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvicpgapdfl
    ahvrgsscfecthyqsfleyrevvdglekaiykgp
    

    Sequence, based on observed residues (ATOM records): (download)
    >4xueA (A:)
    gdtkeqrilnhvlqhaepgnaqsvleaidtyceqkewamnvgdkkgkivdaviqehqpsv
    llelgaycgysavrmarllspgarlitieinpdcaaitqrmvdfagvkdkvtlvvgasqd
    iipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvicpgapdfla
    hvrgsscfecthyqsfleyrevvdglekaiykgp
    

  • Chain 'B':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4xueB (B:)
    agdtkeqrilnhvlqhaepgnaqsvleaidtyceqkewamnvgdkkgkivdaviqehqps
    vllelgaycgysavrmarllspgarlitieinpdcaaitqrmvdfagvkdkvtlvvgasq
    diipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvicpgapdfl
    ahvrgsscfecthyqsfleyrevvdglekaiykgp