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TitleModular protein scaffold architecture and AI-guided sequence optimization facilitate de novo metalloenzyme engineering.
Journal, issue, pagesStructure, Vol. 34, Page 32-44.e6, Year 2026
Publish dateApr 10, 2025 (structure data deposition date)
AuthorsWagner Egea, P. / Delhommel, F. / Mustafa, G. / Leiss-Maier, F. / Klimper, L. / Badmann, T. / Heider, A. / Wille, I. / Groll, M. / Sattler, M. / Zeymer, C.
External linksStructure / PubMed:41197620
MethodsX-ray diffraction
Resolution1.6 - 2.1 Å
Structure data

PDB-9quc:
Metal-free de novo protein scaffold TFD-EH
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-9qud:
Cu(II)-bound de novo protein scaffold TFD-EH
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-9qui:
Ni(II)-bound de novo protein scaffold TFD-EH
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-9qul:
Zn(II)-bound de novo protein scaffold TFD-EH T87E
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-9quo:
Co(II)-bound de novo protein scaffold TFD-EH T87E
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-9qup:
Tb(III)-bound de novo protein scaffold TFD-EE MPNN
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-CIT:
CITRIC ACID

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-CU:
COPPER (II) ION

ChemComp-CL:
Unknown entry

ChemComp-IMD:
IMIDAZOLE

ChemComp-GOL:
GLYCEROL

ChemComp-NI:
NICKEL (II) ION

ChemComp-NA:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-CO:
Unknown entry

ChemComp-TB:
TERBIUM(III) ION

Source
  • synthetic construct (others)
KeywordsDE NOVO PROTEIN / TIM barrel / Enzyme Engineering / Metal Coordination / Conformational Dynamics / Photoenzyme / ProteinMPNN

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