PDB entry 3tfq

View 3tfq on RCSB PDB site
Description: Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE
Class: Oxidoreductase/Oxidoreductase Inhibitor
Keywords: 11b-hsd1, sdr, dehydrogenase, hydroxysteroid, inhibitor, oxidoreductase-oxidoreductase inhibitor complex
Deposited on 2011-08-16, released 2011-11-02
The last revision prior to the SCOPe 2.01 freeze date was dated 2011-11-02, with a file datestamp of 2011-10-28.
Experiment type: XRAY
Resolution: 1.8 Å
R-factor: 0.166
AEROSPACI score: 0.54 (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 2.01: d3tfqa_
  • 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 (17-End)
      • expression tag (3-16)
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.01: d3tfqb_
  • 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 (17-End)
      • expression tag (3-16)
      • engineered mutation (255)
      • engineered mutation (271)
    Domains in SCOPe 2.01: d3tfqd_
  • 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 2.01: d3tfqe_
  • Heterogens: NAP, 07M, GOL, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >3tfqA (A:)
gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink

    Sequence, based on observed residues (ATOM records): (download) 
    >3tfqA (A:)
efrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshclelgaas
ahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrksmevnfl
syvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirkeysvsr
vnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyydssrwtt
llirnpcrkileelystsynmd

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >3tfqB (B:)
gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink

    Sequence, based on observed residues (ATOM records): (download) 
    >3tfqB (B:)
masmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarske
tlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlf
hddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfa
ldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikgg
alrqeevyydssrwttllirnpcrkileelystsynmdrfi

  • Chain 'D':
    Sequence, based on SEQRES records: (download) 
    >3tfqD (D:)
gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink

    Sequence, based on observed residues (ATOM records): (download) 
    >3tfqD (D:)
masmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarske
tlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlf
hddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfa
ldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikgg
alrqeevyydssrwttllirnpcrkileelystsy

  • Chain 'E':
    Sequence, based on SEQRES records: (download) 
    >3tfqE (E:)
gshmasmtggqqmgrgsneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
kggalrqeevyydssrwttllirnpcrkileelystsynmdrfink

    Sequence, based on observed residues (ATOM records): (download) 
    >3tfqE (E:)
eefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshclelgaa
sahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrksmevnf
lsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirkeysvs
rvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyydssrwt
tllirnpcrkileelysts