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Structure paper

TitleMolecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Journal, issue, pagesProtein Cell, Vol. 6, Page 504-517, Year 2015
Publish dateOct 17, 2014 (structure data deposition date)
AuthorsDong, Y. / Qiu, X. / Shaw, N. / Xu, Y. / Sun, Y. / Li, X. / Li, J. / Rao, Z.
External linksProtein Cell / PubMed:26081470
MethodsX-ray diffraction
Resolution1.75 - 2.198 Å
Structure data

PDB-4rlj:
Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-4rlt:
Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Fisetin
Method: X-RAY DIFFRACTION / Resolution: 2.049 Å

PDB-4rlu:
Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with 2',4,4'-trihydroxychalcone
Method: X-RAY DIFFRACTION / Resolution: 2.198 Å

PDB-4rlw:
Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Butein
Method: X-RAY DIFFRACTION / Resolution: 2.196 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-P33:
3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL / precipitant*YM

ChemComp-P6G:
HEXAETHYLENE GLYCOL / precipitant*YM

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-FSE:
3,7,3',4'-TETRAHYDROXYFLAVONE

ChemComp-HCC:
2',4,4'-TRIHYDROXYCHALCONE

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-BUN:
(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

Source
  • mycobacterium tuberculosis h37rv (bacteria)
KeywordsLYASE / double hotdog fold / (3R)-hydroxyacyl-ACP binding / LYASE/LYASE INHIBITOR / LYASE-LYASE INHIBITOR complex

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