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Structure paper

TitleAtomic-Resolution Structures of Discrete Stages on the Reaction Coordinate of the [Fe4S4] Enzyme IspG (GcpE).
Journal, issue, pagesJ. Mol. Biol., Vol. 427, Page 2220-2228, Year 2015
Publish dateJan 26, 2015 (structure data deposition date)
AuthorsQuitterer, F. / Frank, A. / Wang, K. / Rao, G. / O'Dowd, B. / Li, J. / Guerra, F. / Abdel-Azeim, S. / Bacher, A. / Eppinger, J. ...Quitterer, F. / Frank, A. / Wang, K. / Rao, G. / O'Dowd, B. / Li, J. / Guerra, F. / Abdel-Azeim, S. / Bacher, A. / Eppinger, J. / Oldfield, E. / Groll, M.
External linksJ. Mol. Biol. / PubMed:25868383
MethodsX-ray diffraction
Resolution1.3 - 1.8 Å
Structure data

PDB-4s38:
IspG in complex MEcPP
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-4s39:
IspG in complex with HMBPP
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-4s3a:
IspG in complex with Intermediate I
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4s3b:
IspG in complex with Intermediate II
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4s3c:
IspG in complex with Epoxide Intermediate
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-4s3d:
IspG in complex with PPi
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4s3e:
IspG in complex with Inhibitor 7 (compound 1061)
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-4s3f:
IspG in complex with Inhibitor 8 (compound 1077)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-CDI:
2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE

ChemComp-SF4:
IRON/SULFUR CLUSTER

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-GOL:
GLYCEROL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-H6P:
(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate

ChemComp-43Q:
(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate

ChemComp-F3S:
FE3-S4 CLUSTER

ChemComp-DPO:
DIPHOSPHATE

ChemComp-0CG:
prop-2-yn-1-yl trihydrogen diphosphate

ChemComp-43W:
but-3-yn-1-yl trihydrogen diphosphate

Source
  • thermus thermophilus hb8 (bacteria)
  • thermus thermophilus (bacteria)
KeywordsOXIDOREDUCTASE / Methylerythritol-Phosphate Pathway / Terpene Biosynthesis / Iron-Sulfur Enzymes / Reaction Mechanisms / Drug Development

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