PDB entry 5pgy

View 5pgy on RCSB PDB site
Description: crystal structure of 11beta-hsd1 double mutant (l262r, f278e) complexed with 2-[(5r,7s)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one (bms-816336)
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: 2.07 Å
R-factor: N/A
AEROSPACI score: 0.29 (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: d5pgya_
  • 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: d5pgyb1, d5pgyb2
  • 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: d5pgyd1, d5pgyd2
  • 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: d5pgye_
  • Heterogens: NAP, 8KG, HOH

PDB Chain Sequences:

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

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

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

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

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

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

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

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