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Structure paper

TitleRational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Journal, issue, pagesBiochemistry, Vol. 54, Page 4683-4691, Year 2015
Publish dateJul 20, 2015 (structure data deposition date)
AuthorsLai, C.T. / Li, H.J. / Yu, W. / Shah, S. / Bommineni, G.R. / Perrone, V. / Garcia-Diaz, M. / Tonge, P.J. / Simmerling, C.
External linksBiochemistry / PubMed:26147157
MethodsX-ray diffraction
Resolution1.997 - 3.409 Å
Structure data

PDB-5coq:
The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5cp8:
The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5cpb:
The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU)
Method: X-RAY DIFFRACTION / Resolution: 1.997 Å

PDB-5cpf:
Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme
Method: X-RAY DIFFRACTION / Resolution: 3.409 Å

Chemicals

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-TCU:
5-HEXYL-2-(2-METHYLPHENOXY)PHENOL

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ETE:
2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-53K:
2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol

Source
  • mycobacterium tuberculosis (bacteria)
  • mycobacterium tuberculosis (strain cdc 1551 / oshkosh) (bacteria)
KeywordsOXIDOREDUCTASE / Fatty acid biosynthesis Slow-onset inhibition Crystallographic disorder Molecular dynamics simulation / Crystal packing Fatty acid biosynthesis Slow-onset inhibition Free energy calculation / Fatty acid biosynthesis inhibition / Fatty acid biosynthesis inhibition Substrate binding loop conformation Free energy calculation

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