PDB entry 5pgu

View 5pgu on RCSB PDB site
Description: CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: 11B-HSD1, SDR, DEHYDROGENASE, HYDROXYSTEROID, INHIBITOR, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBI complex, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2017-02-06, released 2017-11-01
The last revision prior to the SCOPe 2.06 freeze date was dated 2017-11-01, with a file datestamp of 2017-10-27.
Experiment type: XRAY
Resolution: 2.35 Å
R-factor: N/A
AEROSPACI score: 0.23 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L, SDR26C1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.06: d5pgua_
  • Chain 'B':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L, SDR26C1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845 (17-End)
      • expression tag (5-16)
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.06: d5pgub1, d5pgub2
  • Chain 'D':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L, SDR26C1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845 (17-End)
      • expression tag (11-16)
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.06: d5pgud1, d5pgud2
  • Chain 'E':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L, SDR26C1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.06: d5pgue_
  • Heterogens: NAP, 8K4, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >5pguA (A:)
    gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
    sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
    nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
    kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
    kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink
    

    Sequence, based on observed residues (ATOM records): (download)
    >5pguA (A:)
    efrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshclelgaas
    ahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrksmevnfl
    syvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirkeysvsr
    vnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyydssrwtt
    llirnpcrkileelystsynmd
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >5pguB (B:)
    gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
    sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
    nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
    kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
    kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink
    

    Sequence, based on observed residues (ATOM records): (download)
    >5pguB (B:)
    smtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketl
    qkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhd
    dihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfald
    gffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggal
    rqeevyydssrwttllirnpcrkileelystsy
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >5pguD (D:)
    gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
    sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
    nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
    kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
    kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink
    

    Sequence, based on observed residues (ATOM records): (download)
    >5pguD (D:)
    qmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvsh
    clelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvr
    ksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssi
    rkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevy
    ydssrwttllirnpcrkileelysts
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >5pguE (E:)
    gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
    sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
    nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
    kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
    kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink
    

    Sequence, based on observed residues (ATOM records): (download)
    >5pguE (E:)
    eefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshclelgaa
    sahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrksmevnf
    lsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirkeysvs
    rvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyydssrwt
    tllirnpcrkileelystsynmd