PDB entry 4bgi

View 4bgi on RCSB PDB site
Description: Crystal structure of InhA(S94A) mutant in complex with OH-141
Class: oxidoreductase
Keywords: oxidoreductase, tuberculosis drug
Deposited on 2013-03-27, released 2013-12-04
The last revision prior to the SCOPe 2.07 freeze date was dated 2014-02-05, with a file datestamp of 2014-01-31.
Experiment type: XRAY
Resolution: 2.09 Å
R-factor: 0.2121
AEROSPACI score: 0.32 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P0A5Y6 (Start-272)
      • engineered mutation (97)
    Domains in SCOPe 2.07: d4bgia_
  • Chain 'B':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P0A5Y6 (Start-272)
      • engineered mutation (97)
    Domains in SCOPe 2.07: d4bgib_
  • Chain 'C':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P0A5Y6 (Start-272)
      • engineered mutation (97)
    Domains in SCOPe 2.07: d4bgic_
  • Chain 'D':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P0A5Y6 (Start-272)
      • engineered mutation (97)
    Domains in SCOPe 2.07: d4bgid_
  • Chain 'E':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P0A5Y6 (Start-272)
      • engineered mutation (97)
    Domains in SCOPe 2.07: d4bgie_
  • Chain 'F':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P0A5Y6 (Start-272)
      • engineered mutation (97)
    Domains in SCOPe 2.07: d4bgif_
  • Heterogens: I4I, NAD, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4bgiA (A:)
    mdieftglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpa
    kaplleldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadv
    skgihisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfva
    reagkygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdat
    pvaktvcallsdwlpattgdiiyadggahtqllgshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bgiA (A:)
    glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
    ldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadvskgihi
    saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
    gvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvaktv
    callsdwlpattgdiiyadggahtqll
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4bgiB (B:)
    mdieftglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpa
    kaplleldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadv
    skgihisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfva
    reagkygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdat
    pvaktvcallsdwlpattgdiiyadggahtqllgshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bgiB (B:)
    glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
    ldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadvskgihi
    saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
    gvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvaktv
    callsdwlpattgdiiyadggahtqll
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4bgiC (C:)
    mdieftglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpa
    kaplleldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadv
    skgihisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfva
    reagkygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdat
    pvaktvcallsdwlpattgdiiyadggahtqllgshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bgiC (C:)
    glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
    ldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadvskgihi
    saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
    gvrsnlvaagpireeagaqiqlleegwdqrapigwnmkdatpvaktvcallsdwlpattg
    diiyadggahtqll
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4bgiD (D:)
    mdieftglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpa
    kaplleldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadv
    skgihisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfva
    reagkygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdat
    pvaktvcallsdwlpattgdiiyadggahtqllgshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bgiD (D:)
    glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
    ldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadvskgihi
    saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
    gvrsnlvaagpieagaqiqlleegwdqrapigwnmkdatpvaktvcallsdwlpattgdi
    iyadggahtqll
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >4bgiE (E:)
    mdieftglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpa
    kaplleldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadv
    skgihisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfva
    reagkygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdat
    pvaktvcallsdwlpattgdiiyadggahtqllgshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bgiE (E:)
    glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
    ldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadvskgihi
    saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
    gvrsnlvaagpirtaqiqlleegwdqrapigwnmkdatpvaktvcallsdwlpattgdii
    yadggahtqll
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >4bgiF (F:)
    mdieftglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpa
    kaplleldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadv
    skgihisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfva
    reagkygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdat
    pvaktvcallsdwlpattgdiiyadggahtqllgshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bgiF (F:)
    glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
    ldvqneehlaslagrvteaigagnkldgvvhaigfmpqtgmginpffdapyadvskgihi
    saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
    gvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvaktv
    callsdwlpattgdiiyadggahtqll