PDB entry 4bjk

View 4bjk on RCSB PDB site
Description: CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1- (pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide
Class: oxidoreductase
Keywords: oxidoreductase, ergosterol biosynthesis
Deposited on 2013-04-18, released 2013-09-04
The last revision prior to the SCOPe 2.03 freeze date was dated 2013-10-30, with a file datestamp of 2013-10-25.
Experiment type: XRAY
Resolution: 2.67 Å
R-factor: 0.19849
AEROSPACI score: 0.23 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: lanosterol 14-alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (11-End)
      • expression tag (8-10)
      • engineered mutation (13)
      • engineered mutation (228-230)
    Domains in SCOPe 2.03: d4bjka_
  • Chain 'B':
    Compound: lanosterol 14-alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (11-End)
      • expression tag (8-10)
      • engineered mutation (13)
      • engineered mutation (228-230)
    Domains in SCOPe 2.03: d4bjkb_
  • Chain 'C':
    Compound: lanosterol 14-alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (11-End)
      • expression tag (8-10)
      • engineered mutation (13)
      • engineered mutation (228-230)
    Domains in SCOPe 2.03: d4bjkc_
  • Chain 'D':
    Compound: lanosterol 14-alpha-demethylase
    Species: Trypanosoma brucei [TaxId:5691]
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q385E8 (11-End)
      • expression tag (8-10)
      • engineered mutation (13)
      • engineered mutation (228-229)
    Domains in SCOPe 2.03: d4bjkd_
  • Heterogens: HEM, 18I, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4bjkA (A:)
    makktsskgklppmypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtiv
    gdphehsrfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfq
    nfvpaiqhevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaql
    lakmesslipaavflpillklplpqsarcheartelqkilseiiiarkaaavnkdsstsd
    llsgllsavyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealr
    keieefpaqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdii
    acspllshhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilataf
    rsydfqllrdevpdpdyhtmvvgptasqcrvkyirrkaaaahhhhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bjkA (A:)
    gklppmypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkaaavnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirrka
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4bjkB (B:)
    makktsskgklppmypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtiv
    gdphehsrfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfq
    nfvpaiqhevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaql
    lakmesslipaavflpillklplpqsarcheartelqkilseiiiarkaaavnkdsstsd
    llsgllsavyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealr
    keieefpaqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdii
    acspllshhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilataf
    rsydfqllrdevpdpdyhtmvvgptasqcrvkyirrkaaaahhhhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bjkB (B:)
    gklppmypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkaaavnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirrka
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4bjkC (C:)
    makktsskgklppmypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtiv
    gdphehsrfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfq
    nfvpaiqhevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaql
    lakmesslipaavflpillklplpqsarcheartelqkilseiiiarkaaavnkdsstsd
    llsgllsavyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealr
    keieefpaqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdii
    acspllshhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilataf
    rsydfqllrdevpdpdyhtmvvgptasqcrvkyirrkaaaahhhhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bjkC (C:)
    gklppmypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkaaavnkdsstsdllsgllsa
    vyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpa
    qlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllsh
    hdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqll
    rdevpdpdyhtmvvgptasqcrvkyirrka
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4bjkD (D:)
    makktsskgklppmypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtiv
    gdphehsrfflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfq
    nfvpaiqhevrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaql
    lakmesslipaavflpillklplpqsarcheartelqkilseiiiarkaaavnkdsstsd
    llsgllsavyrdgtpmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealr
    keieefpaqlnynnvmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdii
    acspllshhdeeafpeprrwdperdekvegafigfgagvhkcigqkfgllqvktilataf
    rsydfqllrdevpdpdyhtmvvgptasqcrvkyirrkaaaahhhhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bjkD (D:)
    gklppmypvtvpilghiiqfgksplgfmqeckrqlksgiftinivgkrvtivgdphehsr
    fflprnevlsprevysfmvpvfgegvayaapyprmreqlnflaeeltiakfqnfvpaiqh
    evrkfmaanwdkdegeinlledcstmiintacqclfgedlrkrldarrfaqllakmessl
    ipaavflpillklplpqsarcheartelqkilseiiiarkaastsdllsgllsavyrdgt
    pmslhevcgmivaamfagqhtssitttwsmlhlmhpanvkhlealrkeieefpaqlnynn
    vmdempfaercaresirrdppllmlmrkvmadvkvgsyvvpkgdiiacspllshhdeeaf
    peprrwdperdekvegafigfgagvhkcigqkfgllqvktilatafrsydfqllrdevpd
    pdyhtmvvgptasqcrvkyirrka