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Structure paper

TitleRational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
Journal, issue, pagesJ. Biol. Chem., Vol. 289, Page 15987-, Year 2014
Publish dateApr 29, 2013 (structure data deposition date)
AuthorsSchiebel, J. / Chang, A. / Shah, S. / Lu, Y. / Liu, L. / Pan, P. / Hirschbeck, M.W. / Tareilus, M. / Eltschkner, S. / Yu, W. ...Schiebel, J. / Chang, A. / Shah, S. / Lu, Y. / Liu, L. / Pan, P. / Hirschbeck, M.W. / Tareilus, M. / Eltschkner, S. / Yu, W. / Cummings, J.E. / Knudson, S.E. / Bommineni, G.R. / Walker, S.G. / Slayden, R.A. / Sotriffer, C.A. / Tonge, P.J. / Kisker, C.
External linksJ. Biol. Chem. / PubMed:24739388
MethodsX-ray diffraction
Resolution1.8 - 3.1 Å
Structure data

PDB-4bku:
Enoyl-ACP reductase FabI from Burkholderia pseudomallei with cofactor NADH and inhibitor PT155
Method: X-RAY DIFFRACTION / Resolution: 1.841 Å

PDB-4cuz:
Crystal structure of S. aureus FabI in complex with NADPH and PT173
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

PDB-4cv0:
Crystal structure of S. aureus FabI in complex with NADPH and CG400549 (small unit cell)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4cv1:
Crystal structure of S. aureus FabI in complex with NADPH and CG400549
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-4cv2:
Crystal structure of E. coli FabI in complex with NADH and CG400549
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4cv3:
Crystal structure of E. coli FabI in complex with NADH and PT166
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-NAI:
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE

ChemComp-1S5:
5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium

ChemComp-HOH:
WATER

ChemComp-AEW:
1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one

ChemComp-NDP:
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-SO4:
SULFATE ION

ChemComp-PT6:
1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-CL:
Unknown entry

ChemComp-VT4:
2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one

Source
  • burkholderia pseudomallei (bacteria)
  • staphylococcus aureus (bacteria)
  • escherichia coli (E. coli)
KeywordsOXIDOREDUCTASE / FATTY ACID BIOSYNTHESIS / ENOYL- ACP REDUCTASE / PYRIDONE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / LIPID SYNTHESIS / SAFABI / ENOYL-ACP REDUCTASE / ECFABI

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