8GK2

Porous framework formed by assembly of a bipyridyl-conjugated helical peptide

Summary for 8GK2

• Entry DOI: 10.2210/pdb8gk2/pdb
• Descriptor: bipyridyl-conjugated helical peptide, NITRATE ION, SILVER ION, ... (4 entities in total)
• Functional Keywords: de novo protein
• Biological source: synthetic construct
• Total number of polymer chains: 1
• Total formula weight: 1697.88

Authors

Hess, S.S.,Nguyen, A.I. (deposition date: 2023-03-16, release date: 2023-11-15, Last modification date: 2024-09-25)

Primary citation

Hess, S.S.,Coppola, F.,Dang, V.T.,Tran, P.N.,Mickel, P.J.,Oktawiec, J.,Ren, Z.,Kral, P.,Nguyen, A.I.
Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks.
J.Am.Chem.Soc., 145:19588-19600, 2023

PubMed Abstract: Though thiols are exceptionally versatile, their high reactivity has also hindered the synthesis and characterization of well-defined thiol-containing porous materials. Leveraging the mild conditions of the noncovalent peptide assembly, we readily synthesized and characterized a number of frameworks with thiols displayed at many unique positions and in several permutations. Importantly, nearly all assemblies were structurally determined using single-crystal X-ray diffraction to reveal their rich sequence-structure landscape and the cooperative noncovalent interactions underlying their assembly. These observations and supporting molecular dynamics calculations enabled rational engineering by the positive and negative design of noncovalent interactions. Furthermore, the thiol-containing frameworks undergo diverse single-crystal-to-single-crystal reactions, including toxic metal ion coordination (e.g., Cd, Pb, and Hg), selective uptake of Hg ions, and redox transformations. Notably, we find a framework that supports thiol-nitrosothiol interconversion, which is applicable for biocompatible nitric oxide delivery. The modularity, ease of synthesis, functionality, and well-defined nature of these peptide-based thiol frameworks are expected to accelerate the design of complex materials with reactive active sites.

PubMed: 37639365
DOI: 10.1021/jacs.3c03645

Experimental method

X-RAY DIFFRACTION (0.89 Å)