PDB entry 3tik

View 3tik on RCSB PDB site
Description: Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the tipifarnib derivative 6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
Class: oxidoreductase
Keywords: STEROL 14-ALPHA DEMETHYLASE, CYP51, HEME, MONOOXYGENASE, STEROL BIOSYNTHESIS, Cytochrome P450 fold, oxidoreductase, cytochrome P450 reductase, endoplasmic reticulum membrane
Deposited on 2011-08-20, released 2012-07-11
The last revision prior to the SCOPe 2.03 freeze date was dated 2012-09-05, with a file datestamp of 2012-08-31.
Experiment type: XRAY
Resolution: 2.05 Å
R-factor: 0.189
AEROSPACI score: 0.42 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: sterol 14-alpha demethylase (CYP51)
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (4-End)
      • expression tag (0-3)
    Domains in SCOPe 2.03: d3tika_
  • Chain 'B':
    Compound: sterol 14-alpha demethylase (CYP51)
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (4-End)
      • expression tag (0-3)
    Domains in SCOPe 2.03: d3tikb_
  • Chain 'C':
    Compound: sterol 14-alpha demethylase (CYP51)
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (4-End)
      • expression tag (0-3)
    Domains in SCOPe 2.03: d3tikc_
  • Chain 'D':
    Compound: sterol 14-alpha demethylase (CYP51)
    Species: Trypanosoma brucei [TaxId:5691]
    Gene: CYP51, Tb11.02.4080
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (4-End)
      • expression tag (0-3)
    Domains in SCOPe 2.03: d3tikd_
  • Heterogens: HEM, JKF, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >3tikA (A:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrkaaaa
    

    Sequence, based on observed residues (ATOM records): (download)
    >3tikA (A:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrk
    

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

    Sequence, based on observed residues (ATOM records): (download)
    >3tikB (B:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrk
    

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

    Sequence, based on observed residues (ATOM records): (download)
    >3tikC (C:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrk
    

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

    Sequence, based on observed residues (ATOM records): (download)
    >3tikD (D:)
    kgklppvypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehs
    rfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiq
    hevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmess
    lipaavflpillklplpqsarcheartelqkilseiiiarkeeevnkdsstsdllsglls
    avyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefp
    aqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacsplls
    hhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfql
    lrdevpdpdyhtmvvgptasqcrvkyirrk