PDB entry 6dum

View 6dum on RCSB PDB site
Description: ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g)
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: OXIDOREDUCTASE, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2018-06-21, released 2019-05-01
The last revision prior to the SCOPe 2.07 freeze date was dated 2019-05-01, with a file datestamp of 2019-04-26.
Experiment type: XRAY
Resolution: 2 Å
R-factor: N/A
AEROSPACI score: 0.31 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Retinal dehydrogenase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH1A1, ALDC, ALDH1, PUMB1
    Database cross-references and differences (RAF-indexed):
    • Uniprot V9HW83 (Start-500)
      • conflict (120)
    Domains in SCOPe 2.07: d6duma_
  • Heterogens: YB, A5Y, NAI, CL, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >6dumA (A:)
    msssgtpdlpvlltdlkiqytkifinnewhdsvsgkkfpvfnpateeelcqveegdkedv
    dkavkaarqafqigspwrtmdasergrllykladlierdrlllatmesmnggklysnayl
    sdlagciktlrycagwadkiqgrtipidgnfftytrhepigvcgqiipwnfplvmliwki
    gpalscgntvvvkpaeqtpltalhvaslikeagfppgvvnivpgygptagaaisshmdid
    kvaftgstevgklikeaagksnlkrvtlelggkspcivladadldnavefahhgvfyhqg
    qcciaasrifveesiydefvrrsverakkyilgnpltpgvtqgpqidkeqydkildlies
    gkkegaklecgggpwgnkgyfvqptvfsnvtdemriakeeifgpvqqimkfkslddvikr
    anntfyglsagvftkdidkaitissalqagtvwvncygvvsaqcpfggfkmsgngrelge
    ygfheytevktvtvkisqkns
    

    Sequence, based on observed residues (ATOM records): (download)
    >6dumA (A:)
    dlpvlltdlkiqytkifinnewhdsvsgkkfpvfnpateeelcqveegdkedvdkavkaa
    rqafqigspwrtmdasergrllykladlierdrlllatmesmnggklysnaylsdlagci
    ktlrycagwadkiqgrtipidgnfftytrhepigvcgqiipwnfplvmliwkigpalscg
    ntvvvkpaeqtpltalhvaslikeagfppgvvnivpgygptagaaisshmdidkvaftgs
    tevgklikeaagksnlkrvtlelggkspcivladadldnavefahhgvfyhqgqcciaas
    rifveesiydefvrrsverakkyilgnpltpgvtqgpqidkeqydkildliesgkkegak
    lecgggpwgnkgyfvqptvfsnvtdemriakeeifgpvqqimkfkslddvikranntfyg
    lsagvftkdidkaitissalqagtvwvncygvvsaqcpfggfkmsgngrelgeygfheyt
    evktvtvkisqkns