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Structure paper

TitleRational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles.
Journal, issue, pagesNat Commun, Vol. 13, Page 7813-7813, Year 2022
Publish dateNov 10, 2021 (structure data deposition date)
AuthorsLi, J.K. / Qu, G. / Li, X. / Tian, Y. / Cui, C. / Zhang, F.G. / Zhang, W. / Ma, J.A. / Reetz, M.T. / Sun, Z.
External linksNat Commun / PubMed:36535947
MethodsX-ray diffraction
Resolution1.816 - 2.485 Å
Structure data

PDB-7vwd:
Crystal Structure of the Y53F/N55A mutant of LEH
Method: X-RAY DIFFRACTION / Resolution: 2.153 Å

PDB-7vwm:
Crystal Structure of the Y53F/N55A/I116V mutant of LEH
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-7vx2:
Crystal Structure of the Y53F/N55A/I80F/L114V/I116V mutant of LEH
Method: X-RAY DIFFRACTION / Resolution: 2.485 Å

PDB-7xee:
Crystal Structure of the Y53F/N55A mutant of LEH complexed with 2-(3-phenyloxetan-3-yl)ethanamine
Method: X-RAY DIFFRACTION / Resolution: 1.877 Å

PDB-7xef:
Crystal Structure of the Y53F/N55A mutant of LEH complexed with (R)-(1-benzyl-3-phenylpyrrolidin-3-yl)methanol
Method: X-RAY DIFFRACTION / Resolution: 1.816 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-NA:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-CXI:
2-(3-phenyloxetan-3-yl)ethanamine

ChemComp-D0I:
[(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol

Source
  • rhodococcus erythropolis (bacteria)
KeywordsHYDROLASE / limonene-1 / 2-epoxide hydrolase / mutant / Rhodococcus erythropolis

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