9dm3

De novo design of proteins that bind naphthalenediimides, powerful photooxidants with tunable photophysical properties

spinqualitylabelsall models 9dm3 Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9dm3 is a 1 chain structure with sequence from Helicana. Full experimental information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: Solution NMR, 10 models Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed De novo protein design provides a framework to test our understanding of protein function and build proteins with cofactors and functions not found in nature. Here, we report the design of proteins designed to bind powerful photooxidants and the evaluation of the use of these proteins to generate diffusible small-molecule reactive species. Because excited-state dynamics are influenced by the dynamics and hydration of a photooxidant's environment, it was important to not only design a binding site but also to evaluate its dynamic properties. Thus, we used computational design in conjunction with molecular dynamics (MD) simulations to design a protein, designated NBP (NDI Binding Protein), that held a naphthalenediimide (NDI), a powerful photooxidant, in a programmable molecular environment. Solution NMR confirmed the structure of the complex. We evaluated two NDI cofactors in this de novo protein using ultrafast pump-probe spectroscopy to evaluate light-triggered intra- and intermolecular electron transfer function. Moreover, we demonstrated the utility of this platform to activate multiple molecular probes for protein labeling. De Novo Design of Proteins That Bind Naphthalenediimides, Powerful Photooxidants with Tunable Photophysical Properties.,Mann SI, Lin Z, Tan SK, Zhu J, Widel ZXW, Bakanas I, Mansergh JP, Liu R, Kelly MJS, Wu Y, Wells JA, Therien MJ, DeGrado WF J Am Chem Soc. 2025 Feb 21. doi: 10.1021/jacs.4c18151. PMID:39982408 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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