PDB entry 6cr2

View 6cr2 on RCSB PDB site
Description: Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: sterol 14-alpha demethylase (CYP51), cytochrome P450 fold, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2018-03-16, released 2018-06-27
The last revision prior to the SCOPe 2.08 freeze date was dated 2020-01-01, with a file datestamp of 2019-12-27.
Experiment type: XRAY
Resolution: 2.38 Å
R-factor: N/A
AEROSPACI score: 0.22 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: 14-alpha sterol demethylase Cyp51B
    Species: Aspergillus fumigatus [TaxId:330879]
    Gene: AFUA_7G03740
    Database cross-references and differences (RAF-indexed):
    • Uniprot E9QY26 (4-471)
      • engineered mutation (4)
      • expression tag (472)
    Domains in SCOPe 2.08: d6cr2a1, d6cr2a2
  • Chain 'B':
    Compound: 14-alpha sterol demethylase Cyp51B
    Species: Aspergillus fumigatus [TaxId:330879]
    Gene: AFUA_7G03740
    Database cross-references and differences (RAF-indexed):
    • Uniprot E9QY26 (4-471)
      • engineered mutation (4)
      • expression tag (472)
    Domains in SCOPe 2.08: d6cr2b1, d6cr2b2
  • Heterogens: HEM, LFV, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >6cr2A (A:)
    makktppvvfhwfpfigstisygidpykfffdcrakygdiftfillgkkttvylgtkgnd
    filngklrdvcaeevysplttpvfgrhvvydcpnaklmeqkkfvkygltsdalrsyvpli
    tdevesfvknspafqghkgvfdvcktiaeitiytasrslqgkevrskfdstfaelyhnld
    mgfapinfmlpwaplphnrkrdaaqrkltetymeiikarrqagskkdsedmvwnlmscvy
    kngtpvpdeeiahmmiallmagqhsssstaswivlrlatrpdimeelyqeqirvlgsdlp
    pltydnlqkldlhakviketlrlhapihsiiravknpmavdgtsyviptshnvlsspgvt
    arseehfpnplewnphrwdeniaasaeddekvdygyglvskgtnspylpfgagrhrcige
    qfaylqlgtitavlvrlfrfrnlpgvdgipdtdysslfskplgrsfvefekrhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >6cr2A (A:)
    tppvvfhwfpfigstisygidpykfffdcrakygdiftfillgkkttvylgtkgndfiln
    gklrdvcaeevysplttpvfgrhvvydcpnaklmeqkkfvkygltsdalrsyvplitdev
    esfvknspafqghkgvfdvcktiaeitiytasrslqgkevrskfdstfaelyhnldmgfa
    pinfmlpwaplphnrkrdaaqrkltetymeiikarrqagskkdsedmvwnlmscvykngt
    pvpdeeiahmmiallmagqhsssstaswivlrlatrpdimeelyqeqirvlgsdlpplty
    dnlqkldlhakviketlrlhapihsiiravknpmavdgtsyviptshnvlsspgvtarse
    ehfpnplewnphrwdeniaasaeddekvdygyglvskgtnspylpfgagrhrcigeqfay
    lqlgtitavlvrlfrfrnlpgvdgipdtdysslfskplgrsfvefekrh
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >6cr2B (B:)
    makktppvvfhwfpfigstisygidpykfffdcrakygdiftfillgkkttvylgtkgnd
    filngklrdvcaeevysplttpvfgrhvvydcpnaklmeqkkfvkygltsdalrsyvpli
    tdevesfvknspafqghkgvfdvcktiaeitiytasrslqgkevrskfdstfaelyhnld
    mgfapinfmlpwaplphnrkrdaaqrkltetymeiikarrqagskkdsedmvwnlmscvy
    kngtpvpdeeiahmmiallmagqhsssstaswivlrlatrpdimeelyqeqirvlgsdlp
    pltydnlqkldlhakviketlrlhapihsiiravknpmavdgtsyviptshnvlsspgvt
    arseehfpnplewnphrwdeniaasaeddekvdygyglvskgtnspylpfgagrhrcige
    qfaylqlgtitavlvrlfrfrnlpgvdgipdtdysslfskplgrsfvefekrhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >6cr2B (B:)
    tppvvfhwfpfigstisygidpykfffdcrakygdiftfillgkkttvylgtkgndfiln
    gklrdvcaeevysplttpvfgrhvvydcpnaklmeqkkfvkygltsdalrsyvplitdev
    esfvknspafqghkgvfdvcktiaeitiytasrslqgkevrskfdstfaelyhnldmgfa
    pinfmlpwaplphnrkrdaaqrkltetymeiikarrqagskkdsedmvwnlmscvykngt
    pvpdeeiahmmiallmagqhsssstaswivlrlatrpdimeelyqeqirvlgsdlpplty
    dnlqkldlhakviketlrlhapihsiiravknpmavdgtsyviptshnvlsspgvtarse
    ehfpnplewnphrwdeniaasaeddekvdygyglvskgtnspylpfgagrhrcigeqfay
    lqlgtitavlvrlfrfrnlpgvdgipdtdysslfskplgrsfvefekrh