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Structure paper

TitleIspE kinase as an anti-infective target: Role of a hydrophobic pocket in inhibitor binding.
Journal, issue, pagesStructure, Vol. 32, Page 2390-2398.e2, Year 2024
Publish dateFeb 15, 2023 (structure data deposition date)
AuthorsHamid, R. / Walsh, D.J. / Diamanti, E. / Aguilar, D. / Lacour, A. / Hamed, M.M. / Hirsch, A.K.H.
External linksStructure / PubMed:39510075
MethodsX-ray diffraction
Resolution1.55 - 2.03 Å
Structure data

PDB-8ckh:
Crystal structure of IspE from Klebsiella pneumoniae
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-8qc7:
New monoclinic EcIspE
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-8qcc:
E.coli IspE in complex with a ligand (1)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8qcn:
E.coli IspE in complex with a ligand (2)
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-8qco:
E.coli IspE in complex with a ligand (3)
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

Chemicals

ChemComp-ANP:
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / AMP-PNP, energy-carrying molecule analogue*YM

ChemComp-HOH:
WATER

ChemComp-CDM:
4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry


ChemComp, No image

ChemComp-UKO:
Unknown entry


ChemComp, No image

ChemComp-QB9:
Unknown entry


ChemComp, No image

ChemComp-QBI:
Unknown entry

Source
  • klebsiella pneumoniae (bacteria)
  • escherichia coli (E. coli)
KeywordsPROTEIN BINDING / 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE / IspE / Klebsiella pneumoniae. / TRANSFERASE / E. coli / inhibitor / complex. / kinase / complex

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