PDB entry 4g7g

View 4g7g on RCSB PDB site
Description: Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [VNI/VNF (VFV)]
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: cytochrome P450 fold, heme, monooxygenase, sterol biosynthesis, eukaryotic membrane biogenesis, cytochrome P450 reductase, endoplasmic reticulum membrane, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2012-07-20, released 2013-07-24
The last revision prior to the SCOPe 2.03 freeze date was dated 2013-07-24, with a file datestamp of 2013-07-19.
Experiment type: XRAY
Resolution: 2.05 Å
R-factor: 0.166
AEROSPACI score: 0.45 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Sterol 14-alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (0-447)
      • engineered mutation (0-2)
    Domains in SCOPe 2.03: d4g7ga_
  • Chain 'B':
    Compound: Sterol 14-alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (0-447)
      • engineered mutation (0-2)
    Domains in SCOPe 2.03: d4g7gb_
  • Chain 'C':
    Compound: Sterol 14-alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (0-447)
      • engineered mutation (0-2)
    Domains in SCOPe 2.03: d4g7gc_
  • Chain 'D':
    Compound: Sterol 14-alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (0-447)
      • engineered mutation (0-2)
    Domains in SCOPe 2.03: d4g7gd_
  • Heterogens: HEM, VFV, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4g7gA (A:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirr
    

  • Chain 'B':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4g7gB (B:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirr
    

  • Chain 'C':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4g7gC (C:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirr
    

  • Chain 'D':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4g7gD (D:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirr