PDB entry 4n1b

View 4n1b on RCSB PDB site
Description: STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid
Class: transcription/inhibitor
Keywords: replacement soaking, stress sensor, small molecular binding, kelch domain, kelch repeat motif, beta-propeller, nrf2, protein-small molecule complex, cytosol, transcription-inhibitor complex, cytosol,
Deposited on 2013-10-03, released 2014-02-19
The last revision prior to the SCOPe 2.05 freeze date was dated 2014-04-23, with a file datestamp of 2014-04-18.
Experiment type: XRAY
Resolution: 2.55 Å
R-factor: 0.246
AEROSPACI score: 0.2 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Kelch-like ECH-associated protein 1
    Species: Homo sapiens [TaxId:9606]
    Gene: KEAP1, INRF2, KIAA0132, KLHL19
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q14145 (Start-293)
      • engineered mutation (36)
      • conflict (292)
    Domains in SCOPe 2.05: d4n1ba_
  • Chain 'B':
    Compound: Kelch-like ECH-associated protein 1
    Species: Homo sapiens [TaxId:9606]
    Gene: KEAP1, INRF2, KIAA0132, KLHL19
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q14145
      • engineered mutation (36)
      • conflict (292)
    Domains in SCOPe 2.05: d4n1bb_
  • Chain 'C':
    Compound: Kelch-like ECH-associated protein 1
    Species: Homo sapiens [TaxId:9606]
    Gene: KEAP1, INRF2, KIAA0132, KLHL19
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q14145 (Start-293)
      • engineered mutation (36)
      • conflict (292)
    Domains in SCOPe 2.05: d4n1bc_
  • Heterogens: 2FS, ACT, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4n1bA (A:)
    mghapkvgrliytaggyfrqslsyleaynpsdgtwldladlqvprsglagcvvggllyav
    ggrnnspdgntdssaldcynpmtnqwspcapmsvprnrigvgvidghiyavggshgcihh
    nsveryeperdewhlvapmltrrigvgvavlnrllyavggfdgtnrlnsaecyypernew
    rmitamntirsgagvcvlhnciyaaggydgqdqlnsverydvetetwtfvapmkhrrsal
    gitvhqgriyvlggydghtfldsvecydpdtdtwsevtrmtsgrsgvgvavtlehhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4n1bA (A:)
    rliytaggyfrqslsyleaynpsdgtwldladlqvprsglagcvvggllyavggrnnspd
    gntdssaldcynpmtnqwspcapmsvprnrigvgvidghiyavggshgcihhnsveryep
    erdewhlvapmltrrigvgvavlnrllyavggfdgtnrlnsaecyypernewrmitamnt
    irsgagvcvlhnciyaaggydgqdqlnsverydvetetwtfvapmkhrrsalgitvhqgr
    iyvlggydghtfldsvecydpdtdtwsevtrmtsgrsgvgvavtle
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4n1bB (B:)
    mghapkvgrliytaggyfrqslsyleaynpsdgtwldladlqvprsglagcvvggllyav
    ggrnnspdgntdssaldcynpmtnqwspcapmsvprnrigvgvidghiyavggshgcihh
    nsveryeperdewhlvapmltrrigvgvavlnrllyavggfdgtnrlnsaecyypernew
    rmitamntirsgagvcvlhnciyaaggydgqdqlnsverydvetetwtfvapmkhrrsal
    gitvhqgriyvlggydghtfldsvecydpdtdtwsevtrmtsgrsgvgvavtlehhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4n1bB (B:)
    liytaggyfrqslsyleaynpsdgtwldladlqvprsglagcvvggllyavggrnnspdg
    ntdssaldcynpmtnqwspcapmsvprnrigvgvidghiyavggshgcihhnsveryepe
    rdewhlvapmltrrigvgvavlnrllyavggfdgtnrlnsaecyypernewrmitamnti
    rsgagvcvlhnciyaaggydgqdqlnsverydvetetwtfvapmkhrrsalgitvhqgri
    yvlggydghtfldsvecydpdtdtwsevtrmtsgrsgvgvavtl
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4n1bC (C:)
    mghapkvgrliytaggyfrqslsyleaynpsdgtwldladlqvprsglagcvvggllyav
    ggrnnspdgntdssaldcynpmtnqwspcapmsvprnrigvgvidghiyavggshgcihh
    nsveryeperdewhlvapmltrrigvgvavlnrllyavggfdgtnrlnsaecyypernew
    rmitamntirsgagvcvlhnciyaaggydgqdqlnsverydvetetwtfvapmkhrrsal
    gitvhqgriyvlggydghtfldsvecydpdtdtwsevtrmtsgrsgvgvavtlehhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4n1bC (C:)
    grliytaggyfrqslsyleaynpsdgtwldladlqvprsglagcvvggllyavggrnnsp
    dgntdssaldcynpmtnqwspcapmsvprnrigvgvidghiyavggshgcihhnsverye
    perdewhlvapmltrrigvgvavlnrllyavggfdgtnrlnsaecyypernewrmitamn
    tirsgagvcvlhnciyaaggydgqdqlnsverydvetetwtfvapmkhrrsalgitvhqg
    riyvlggydghtfldsvecydpdtdtwsevtrmtsgrsgvgvavtle