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Structure paper

TitleComputational enzyme design by catalytic motif scaffolding.
Journal, issue, pagesNature, Vol. 649, Page 237-245, Year 2026
Publish dateJun 28, 2024 (structure data deposition date)
AuthorsBraun, M. / Tripp, A. / Chakatok, M. / Kaltenbrunner, S. / Fischer, C. / Stoll, D. / Bijelic, A. / Elaily, W. / Totaro, M.G. / Moser, M. ...Braun, M. / Tripp, A. / Chakatok, M. / Kaltenbrunner, S. / Fischer, C. / Stoll, D. / Bijelic, A. / Elaily, W. / Totaro, M.G. / Moser, M. / Hoch, S.Y. / Lechner, H. / Rossi, F. / Aleotti, M. / Hall, M. / Oberdorfer, G.
External linksNature / PubMed:41339546
MethodsX-ray diffraction
Resolution1.17 - 2.9 Å
Structure data

PDB-9fw5:
Retroaldolase 17 (RAD17)
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-9fw7:
Retroaldolase 32 (RAD32)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-9fwa:
Retroaldolase 36 (RAD36)
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-9gbt:
De novo designed retro-aldolase 13 (RAD13)
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

PDB-9qdp:
De novo designed enzyme for Morita-Baylis-Hillman reaction MBH2
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-9r7f:
De novo designed enzyme for the Morita-Baylis-Hillman reaction (MBH48)
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

Chemicals

ChemComp-2PE:
NONAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-MG:
Unknown entry

ChemComp-AE4:
3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-NA:
Unknown entry

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-SO4:
SULFATE ION

Source
  • synthetic construct (others)
KeywordsDE NOVO PROTEIN / Retroaldolase / de novo enzyme / RFdiffusion / Morita-Baylis-Hillman Enzyme

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