PDB entry 6q2t

View 6q2t on RCSB PDB site
Description: Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: monooxygenase, sterol biosynthesis, cytochrome P450, structure-based drug design, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2019-08-08, released 2019-11-13
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: 2.8 Å
R-factor: N/A
AEROSPACI score: 0.16 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Lanosterol 14-alpha demethylase
    Species: Homo sapiens [TaxId:9606]
    Gene: CYP51A1, CYP51
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q16850 (3-End)
      • expression tag (0-2)
    Domains in SCOPe 2.08: d6q2ta1, d6q2ta2
  • Chain 'B':
    Compound: Lanosterol 14-alpha demethylase
    Species: Homo sapiens [TaxId:9606]
    Gene: CYP51A1, CYP51
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q16850 (3-End)
      • expression tag (1-2)
    Domains in SCOPe 2.08: d6q2tb1, d6q2tb2
  • Heterogens: PJM, HEM, DXC, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >6q2tA (A:)
    gklppyifspipflghaiafgkspieflenayekygpvfsftmvgktftyllgsdaaall
    fnsknedlnaedvysrlttpvfgkgvaydvpnpvfleqkkmlksglniahfkqhvsiiek
    etkeyfeswgesgeknvfealseliiltashclhgkeirsqlnekvaqlyadldggfsha
    awllpgwlplpsfrrrdrahreikdifykaiqkrrqsqekiddilqtlldatykdgrplt
    ddevagmliglllagqhtssttsawmgfflardktlqkkcyleqktvcgenlppltydql
    kdlnlldrciketlrlrppimimmrmartpqtvagytippghqvcvsptvnqrlkdswve
    rldfnpdrylqdnpasgekfayvpfgagrhrcigenfayvqiktiwstmlrlyefdlidg
    yfptvnyttmihtpenpvirykrrsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >6q2tA (A:)
    gklppyifspipflghaiafgkspieflenayekygpvfsftmvgktftyllgsdaaall
    fnsknedlnaedvysrlttpvfgkgvaydvpnpvfleqkkmlksglniahfkqhvsiiek
    etkeyfeswgesgeknvfealseliiltashclhgkeirsqlnekvaqlyadldggfsha
    awllpgwlplpsfrrrdrahreikdifykaiqkrrqsqekiddilqtlldatykdgrplt
    ddevagmliglllagqhtssttsawmgfflardktlqkkcyleqktvcgenlppltydql
    kdlnlldrciketlrlrppimimmrmartpqtvagytippghqvcvsptvnqrlkdswve
    rldfnpdrylqdnpasgekfayvpfgagrhrcigenfayvqiktiwstmlrlyefdlidg
    yfptvnyttmihtpenpvirykrrs
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >6q2tB (B:)
    gklppyifspipflghaiafgkspieflenayekygpvfsftmvgktftyllgsdaaall
    fnsknedlnaedvysrlttpvfgkgvaydvpnpvfleqkkmlksglniahfkqhvsiiek
    etkeyfeswgesgeknvfealseliiltashclhgkeirsqlnekvaqlyadldggfsha
    awllpgwlplpsfrrrdrahreikdifykaiqkrrqsqekiddilqtlldatykdgrplt
    ddevagmliglllagqhtssttsawmgfflardktlqkkcyleqktvcgenlppltydql
    kdlnlldrciketlrlrppimimmrmartpqtvagytippghqvcvsptvnqrlkdswve
    rldfnpdrylqdnpasgekfayvpfgagrhrcigenfayvqiktiwstmlrlyefdlidg
    yfptvnyttmihtpenpvirykrrsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >6q2tB (B:)
    klppyifspipflghaiafgkspieflenayekygpvfsftmvgktftyllgsdaaallf
    nsknedlnaedvysrlttpvfgkgvaydvpnpvfleqkkmlksglniahfkqhvsiieke
    tkeyfeswgesgeknvfealseliiltashclhgkeirsqlnekvaqlyadldggfshaa
    wllpgwlplpsfrrrdrahreikdifykaiqkrrqsqekiddilqtlldatykdgrpltd
    devagmliglllagqhtssttsawmgfflardktlqkkcyleqktvcgenlppltydqlk
    dlnlldrciketlrlrppimimmrmartpqtvagytippghqvcvsptvnqrlkdswver
    ldfnpdrylqdnpasgekfayvpfgagrhrcigenfayvqiktiwstmlrlyefdlidgy
    fptvnyttmihtpenpvirykrrs