Atomic-resolution structure analysis inside an adaptable porous framework

Yuki Wada, Pavel M. Usov, Bun Chan, Makoto Mukaida, Ken Ohmori, Yoshio Ando, Haruhiko Fuwa, Hiroyoshi Ohtsu and Masaki Kawano ()
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Yuki Wada: Tokyo Institute of Technology
Pavel M. Usov: Tokyo Institute of Technology
Bun Chan: Nagasaki University
Makoto Mukaida: Asahi Kasei Pharma Corporation
Ken Ohmori: Tokyo Institute of Technology
Yoshio Ando: Tokyo Institute of Technology
Haruhiko Fuwa: Chuo University
Hiroyoshi Ohtsu: Tokyo Institute of Technology
Masaki Kawano: Tokyo Institute of Technology

Nature Communications, 2024, vol. 15, issue 1, 1-8

Abstract: Abstract We introduce a versatile metal-organic framework (MOF) for encapsulation and immobilization of various guests using highly ordered internal water network. The unique water-mediated entrapment mechanism is applied for structural elucidation of 14 bioactive compounds, including 3 natural product intermediates whose 3D structures are clarified. The single-crystal X-ray diffraction analysis reveals that incorporated guests are surrounded by hydrogen-bonded water networks inside the pores, which uniquely adapt to each molecule, providing clearly defined crystallographic sites. The calculations of host-solvent-guest structures show that the guests are primarily interacting with the MOF through weak dispersion forces. In contrast, the coordination and hydrogen bonds contribute less to the total stabilization energy, however, they provide highly directional point interactions, which help align the guests inside the pore.

Date: 2024
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DOI: 10.1038/s41467-023-44401-w

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