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Structure paper

TitleOptimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Journal, issue, pagesPharmaceutics, Vol. 14, Year 2022
Publish dateOct 7, 2022 (structure data deposition date)
AuthorsStokes, M.E. / Surman, M.D. / Calvo, V. / Surguladze, D. / Li, A.H. / Gasparek, J. / Betzenhauser, M. / Zhu, G. / Du, H. / Rigby, A.C. / Mulvihill, M.J.
External linksPharmaceutics / PubMed:36297668
MethodsX-ray diffraction
Resolution2.559 - 2.92 Å
Structure data

PDB-8eq9:
Co-crystal structure of PERK with compound 11
Method: X-RAY DIFFRACTION / Resolution: 2.86 Å

PDB-8eqd:
Co-crystal structure of PERK with compound 24
Method: X-RAY DIFFRACTION / Resolution: 2.92 Å

PDB-8eqe:
Co-crystal structure of PERK with compound 26
Method: X-RAY DIFFRACTION / Resolution: 2.559 Å

Chemicals

ChemComp-WPB:
(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide

ChemComp-HOH:
WATER

ChemComp-WPX:
(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide

ChemComp-WQ2:
(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/Inhibitor / kinase / PERK / inhibitor / TRANSFERASE / TRANSFERASE-Inhibitor complex

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