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TitleBinding of the antitubercular pro-drug isoniazid in the heme access channel of catalase-peroxidase (KatG). A combined structural and metadynamics investigation.
Journal, issue, pagesJ Phys Chem B, Vol. 118, Page 2924-2931, Year 2014
Publish dateAug 11, 2016 (structure data deposition date)
AuthorsVidossich, P. / Loewen, P.C. / Carpena, X. / Fiorin, G. / Fita, I. / Rovira, C.
External linksJ Phys Chem B / PubMed:24568093
MethodsX-ray diffraction
Resolution1.7 - 1.88 Å
Structure data

PDB-5syi:
Structure of D141A variant of B. pseudomallei KatG complexed with INH
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5syj:
Crystal structure of the D141A variant of B. pseudomallei KatGin complex with isoniazid
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-OXY:
OXYGEN MOLECULE

ChemComp-NIZ:
pyridine-4-carbohydrazide / antibiotic*YM

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

Source
  • burkholderia pseudomallei (strain 1710b) (bacteria)
KeywordsOXIDOREDUCTASE / catalase-peroxidase / KatG / isoniazid / D141A variant

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