PDB entry 4ijw

View 4ijw on RCSB PDB site
Description: Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
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: 0.205
AEROSPACI score: 0.28 (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: d4ijwa_
  • 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: d4ijwb1, d4ijwb2
  • 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: d4ijwd1, d4ijwd2
  • 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: d4ijwe_
  • Heterogens: NAP, 1EQ, HOH

PDB Chain Sequences:

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

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

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

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

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

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

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

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