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Structure paper

TitleStructural analysis of an anthrol reductase inspires enantioselective synthesis of enantiopure hydroxycycloketones and beta-halohydrins.
Journal, issue, pagesNat Commun, Vol. 14, Page 353-353, Year 2023
Publish dateJun 28, 2022 (structure data deposition date)
AuthorsHou, X. / Xu, H. / Yuan, Z. / Deng, Z. / Fu, K. / Gao, Y. / Liu, C. / Zhang, Y. / Rao, Y.
External linksNat Commun / PubMed:36681664
MethodsX-ray diffraction
Resolution1.85 - 3.3 Å
Structure data

PDB-7yb1:
Crystal Structure of anthrol reductase (CbAR) in complex with NADP+
Method: X-RAY DIFFRACTION / Resolution: 3.3 Å

PDB-7yb2:
Crystal Structure of anthrol reductase (CbAR) in complex with NADP+ and emodin
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-8hfj:
Crystal Structure of CbAR mutant (H162F) in complex with NADP+ and a bulky 1,3-cyclodiketone
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-8hfk:
Crystal Structure of CbAR mutant (H162F) in complex with NADP+ and halogenated aryl ketone
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-HOH:
WATER

ChemComp-EMO:
3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE

ChemComp-GOL:
GLYCEROL

ChemComp-L7Z:
2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione

ChemComp-L8U:
2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone

Source
  • cercospora sp. jnu001 (fungus)
KeywordsOXIDOREDUCTASE / anthrol reductase / chiral alcohol / emodin

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