PDB entry 5pgw

View 5pgw on RCSB PDB site
Description: crystal structure of 11beta-hsd1 double mutant (l262r, f278e) complexed with 2-[(1r,3s,5r,7s)-2-[4-(4-fluorophenyl)phenyl]-6-hydroxyadamantan-2-yl]-1-(3- hydroxyazetidin-1-yl)ethan-1-one
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 2.07 freeze date was dated 2017-11-01, with a file datestamp of 2017-10-27.
Experiment type: XRAY
Resolution: 2.37 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 2.07: d5pgwa_
  • 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 (4-16)
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.07: d5pgwb1, d5pgwb2
  • 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 (4-16)
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.07: d5pgwd1, d5pgwd2
  • 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 2.07: d5pgwe_
  • Heterogens: NAP, 8KA, HOH

PDB Chain Sequences:

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

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

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

    Sequence, based on observed residues (ATOM records): (download)
    >5pgwB (B:)
    asmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsket
    lqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfh
    ddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfal
    dgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikgga
    lrqeevyydssrwttllirnpcrkileelystsynm
    

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

    Sequence, based on observed residues (ATOM records): (download)
    >5pgwD (D:)
    asmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsket
    lqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfh
    ddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfal
    dgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikgga
    lrqeevyydssrwttllirnpcrkileelystsy
    

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

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