PDB entry 3gw9

View 3gw9 on RCSB PDB site
Description: Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide
Class: oxidoreductase
Keywords: sterol 14alpha-demethylase, cyp51, cytochrome p450, heme, oxidoreductase, monooxygenase, sterol biosynthesis, lipids, endoplasmic reticulum, iron, heme-thiolate protein
Deposited on 2009-03-31, released 2009-11-17
The last revision prior to the SCOPe 2.07 freeze date was dated 2010-01-26, with a file datestamp of 2010-01-22.
Experiment type: XRAY
Resolution: 1.87 Å
R-factor: 0.191
AEROSPACI score: 0.48 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: sterol 14alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (0-449)
      • engineered (0-3)
    Domains in SCOPe 2.07: d3gw9a_
  • Chain 'B':
    Compound: sterol 14alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (Start-449)
      • engineered (1-3)
    Domains in SCOPe 2.07: d3gw9b_
  • Chain 'C':
    Compound: sterol 14alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (Start-449)
      • engineered (1-3)
    Domains in SCOPe 2.07: d3gw9c_
  • Chain 'D':
    Compound: sterol 14alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (Start-449)
      • engineered (1-3)
    Domains in SCOPe 2.07: d3gw9d_
  • Heterogens: HEM, VNI, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >3gw9A (A:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >3gw9B (B:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrk
    

    Sequence, based on observed residues (ATOM records): (download)
    >3gw9B (B:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirrk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >3gw9C (C:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrk
    

    Sequence, based on observed residues (ATOM records): (download)
    >3gw9C (C:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirrk
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >3gw9D (D:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrk
    

    Sequence, based on observed residues (ATOM records): (download)
    >3gw9D (D:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirrk