PDB entry 4g3j

View 4g3j on RCSB PDB site
Description: Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)]
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 2012-07-14, released 2013-07-17
The last revision prior to the SCOPe 2.03 freeze date was dated 2013-07-17, with a file datestamp of 2013-07-12.
Experiment type: XRAY
Resolution: 1.83 Å
R-factor: 0.172
AEROSPACI score: 0.5 (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: d4g3ja_
  • 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: d4g3jb_
  • 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: d4g3jc_
  • 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: d4g3jd_
  • Heterogens: HEM, VNT, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4g3jA (A:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirr
    

  • Chain 'B':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4g3jB (B:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirr
    

  • Chain 'C':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4g3jC (C:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirr
    

  • Chain 'D':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4g3jD (D:)
    gklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirr