Sequence–Structure–Binding Relationships Reveal Adhesion Behavior of the Car9 Solid-Binding Peptide: An Integrated Experimental and Simulation Study

Hellner, Brittney; Alamdari, Sarah; Pyles, Harley; Zhang, Shuai; Prakash, Arushi; Sprenger, Kayla G.; De Yoreo, James J.; Baker, David; Pfaendtner, Jim; Baneyx, François

doi:10.1021/jacs.9b11617

Title: Sequence–Structure–Binding Relationships Reveal Adhesion Behavior of the Car9 Solid-Binding Peptide: An Integrated Experimental and Simulation Study

Journal Article · Tue Jan 14 00:00:00 EST 2020 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.9b11617· OSTI ID:1595476

Hellner, Brittney ^[1]; Alamdari, Sarah ^[1]; Pyles, Harley ^[1];

^[2]; Prakash, Arushi ^[1]; Sprenger, Kayla G. ^[1];

^[2]; Baker, David ^[1];

^[1];

^[1]

Univ. of Washington, Seattle, WA (United States)
Univ. of Washington, Seattle, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Solid-binding peptides (SBPs) recognizing inorganic and synthetic interfaces have enabled a broad range of materials science applications and hold promise as adhesive or morphogenetic control units that can be genetically encoded within desirable or designed protein frameworks. To date, the underlying relationships governing both SBP–surface and SBP–SBP interactions and how they give rise to different adsorption mechanisms remain unclear. In this work, we combine protein engineering, surface plasmon resonance characterization, and molecular dynamics (MD) simulations initiated from Rosetta predictions to gain insights on the interplay of amino acid composition, structure, self-association, and adhesion modality in a panel of variants of the Car9 silica-binding peptide (DSARGFKKPGKR) fused to the C-terminus of superfolder green fluorescent protein (sfGFP). Analysis of kinetics, energetics, and MD-predicted structures shows that the high-affinity binding of Car9 to the silanol-rich surface of silica is dominated by electrostatic contributions and a spectrum of several persistent interactions that, along with a high surface population of bound molecules, promote cooperative interactions between neighboring SBPs and higher order structure formation. Transition from cooperative to Langmuir adhesion in sfGFP-Car9 variants occurs in concert with a reduction of stable surface interactions and self-association, as confirmed by atomic force microscopy imaging of proteins exhibiting the two different binding behaviors. Here, we discuss the implications of these results for the de novo design of SBP–surface binding systems.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). The Center for the Science of Synthesis Across Scales (CSSAS); Univ. of Washington, Seattle, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019288; AC05-76RL01830

OSTI ID:: 1595476

Journal Information:: Journal of the American Chemical Society, Vol. 142, Issue 5; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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