9XS8

Crystal structure of a cupin protein (tm1459, H52A/H54A/H92A/C106E mutant) in ruthenium(p-cymene) bound form

Summary for 9XS8

• Entry DOI: 10.2210/pdb9xs8/pdb
• Descriptor: Cupin type-2 domain-containing protein, 1-methyl-4-(1-methylethyl)benzene, RUTHENIUM ION, ... (5 entities in total)
• Functional Keywords: artificial metalloenzymes, biocatalysis, ruthenium(p-cymene), metal binding protein
• Biological source: Thermotoga maritima (strain ATCC 43589 / DSM 3109 / JCM 10099 / NBRC 100826 / MSB8)
• Total number of polymer chains: 2
• Total formula weight: 27035.86

Authors

Matsumoto, K.,Matsumoto, R.,Morita, Y.,Fujieda, N. (deposition date: 2025-11-20, release date: 2026-04-29)

Primary citation

Matsumoto, K.,Kitazawa, S.,Matsumoto, R.,Morita, Y.,Fujieda, N.
Rational design of a ruthenium-cupin complex as an artificial ketone reductase.
Chem.Commun.(Camb.), 62:5942-5946, 2026

PubMed Abstract: A ruthenium(-cymene)-cupin complex functioning as an artificial ketone reductase was developed through structure-guided engineering. Refinement of the primary and secondary coordination spheres based on a 1-His metal-binding motif enabled efficient asymmetric transfer hydrogenation of trifluoroacetophenone in water, affording up to 95% ee and 92% coupling efficiency.

PubMed: 41769794
DOI: 10.1039/d5cc07188g

Experimental method

X-RAY DIFFRACTION (1.265 Å)