PDB entry 4iju

View 4iju on RCSB PDB site
Description: Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: 11b-HSD1, SDR, dehydrogenase, hydroxysteroid, inhibitor, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2012-12-23, released 2014-06-11
The last revision prior to the SCOPe 2.06 freeze date was dated 2014-08-06, with a file datestamp of 2014-08-01.
Experiment type: XRAY
Resolution: 2.35 Å
R-factor: 0.183
AEROSPACI score: 0.3 (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
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.06: d4ijua_
  • Chain 'B':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845 (4-End)
      • expression tag (3)
      • expression tag (5-16)
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.06: d4ijub1, d4ijub2
  • Chain 'D':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845 (4-End)
      • expression tag (3)
      • expression tag (5-16)
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.06: d4ijud1, d4ijud2
  • Chain 'E':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.06: d4ijue_
  • Heterogens: NAP, 1EO, CL, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4ijuA (A:)
    gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
    sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
    nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
    kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
    kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ijuA (A:)
    efrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshclelgaas
    ahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrksmevnfl
    syvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirkeysvsr
    vnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyydssrwtt
    llirnpcrkileelystsynmdrfin
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4ijuB (B:)
    gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
    sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
    nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
    kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
    kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ijuB (B:)
    masmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarske
    tlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlf
    hddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfa
    ldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikgg
    alrqeevyydssrwttllirnpcrkileelystsynmdrfin
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4ijuD (D:)
    gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
    sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
    nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
    kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
    kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ijuD (D:)
    masmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarske
    tlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlf
    hddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfa
    ldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikgg
    alrqeevyydssrwttllirnpcrkileelystsy
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >4ijuE (E:)
    gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
    sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
    nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
    kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
    kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ijuE (E:)
    eefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshclelgaa
    sahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrksmevnf
    lsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirkeysvs
    rvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyydssrwt
    tllirnpcrkileelystsynmdrfin