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Ollila, O. H. S.

Publications and source records attributed to Ollila, O. H. S..

6 recordsLinked to original sources

Protease suppression by native I9 inhibitor improves recombinant protein production in Trichoderma reesei

Microbes are powerful cell factories for making molecules that are difficult or impossible to produce by other means. Filamentous fungi such as Trichoderma reesei are superior hosts for recombinant protein production, yet secreted proteases often degrade target proteins, reducing yields and limiting process robustness. Preventing proteolysis without relying on expensive commercial inhibitors or compromising strain fitness has been a longstanding challenge in fungal biotechnology, particularly for scaling up production to industrially relevant levels. Here, we report the identification of a native inhibitory protein from T. reesei, TrI9, and show that directing its secretion into the culture medium markedly reduces extracellular protease activity and enables production of the highly protease-sensitive spider silk-like protein CBM-AQ12-CBM, which could be used in high-performance biomaterials. Computational and in vitro analyses provide mechanistic insight, showing that TrI9 functions as a multi-target inhibitor of subtilisin-like proteases (SLPs), including SLP2, a protease that cannot be eliminated by gene deletion due to its crucial role in normal growth and development. This TrI9-based strategy for protease mitigation presents a novel approach for strain improvement, protecting a wide range of protease-labile products beyond silk proteins during large-scale fermentation. Protecting sensitive proteins without added inhibitors offers a cost-effective alternative for scaling up protein production across multiple applications, from protein-based materials manufacturing to pharmaceuticals, as well as enzyme and food applications. SignificanceThe discovery and characterization of an independently encoded I9 inhibitor (TrI9) in the filamentous fungus Trichoderma reesei reveals a new layer of biological regulation of subtilisin-like protease activity in fungi. We show that overexpressing and secreting TrI9 into the culture supernatant can suppress extracellular proteolysis, including activity from the essential SLP2 protease thereby overcoming a major barrier to production of protease-sensitive recombinant proteins without compromising strain fitness. For industrial biomanufacturing, this translates into higher effective titers, more consistent product integrity and reduced reliance on costly commercial protease inhibitors, hence, improving process robustness and economics. As a broadly applicable strain-and-process strategy, TrI9-enabled protease control strengthens T. reesei as a scalable platform for precision fermentation of diverse, otherwise hard-to-produce proteins.

bioengineering↗

ActSeek: Fast and accurate search algorithm of active sites in Alphafold database

Finding proteins with specific functions by mining modern databases can potentially lead to substantial advancements in wide range of fields, from medicine and biotechnology to material science. Currently available algorithms enable mining of proteins based on their sequence or structure. However, activities of many proteins, such as enzymes and drug targets, are dictated by active site residues and their surroundings rather than the overall structure or sequence of a protein. Here we present ActSeek - a computer vision-inspired fast program - that searches structural databases for proteins with active sites similar to the seed protein. ActSeek is implemented to mine proteins with desired active site environments from the Alphafold database. The potential of ActSeek to find innovative solutions to the worlds most pressing challenges is demonstrated by finding enzymes that may be used to produce biodegradable plastics or degrade plastics, as well as potential off-targets for common drug molecules.

bioinformatics↗

Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field

prosECCo75 is an optimized force field effectively incorporating electronic polarization via charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular dynamics (MD) simulations for interactions in biologically relevant systems involving water, ions, proteins, lipids, and saccharides. Recognizing the inherent limitations of nonpolarizable force fields in precisely modeling electrostatic interactions essential for various biological processes, we mitigate these shortcomings by accounting for electronic polarizability in a physical rigorous mean-field way that does not add to computational costs. With this scaling of (both integer and partial) charges within the CHARMM36 framework, prosECCo75 addresses overbinding artifacts. This improves agreement with experimental ion binding data across a broad spectrum of systems -- lipid membranes, proteins (including peptides and amino acids), and saccharides -- without compromising their biomolecular structures. prosECCo75 thus emerges as a computationally efficient tool providing enhanced accuracy and broader applicability in simulating the complex interplay of interactions between ions and biomolecules, pivotal for improving our understanding of many biological processes.

biophysics↗

Evaluating polarizable biomembranesimulations against experiments

Owing to the increase of available computational capabilities and the potential for providing more accurate description, polarizable molecular dynamics force fields are gaining popularity in modelling biomolecular systems. It is, however, crucial to evaluate how much precision is truly gained with the increased cost and complexity of the simulation. Here, we leverage the NMRlipids open collaboration and Databank to assess the performance of available polarizable lipid models--the CHARMM-Drude and the AMOEBA-based parameters--against high-fidelity experimental data and compare them to the top-performing non-polarizable models. While some improvement in the description of ion binding to membranes is observed in the most recent CHARMM-Drude parameters, and the conformational dynamics of AMOEBA-based parameters are excellent, the best non-polarizable models tend to outperform their polarizable counterparts for each property we explored. The identified shortcomings range from inaccuracies in describing the conformational space of lipids to excessively slow conformational dynamics. Our results provide valuable insights for further refinement of polarizable lipid force fields and for selecting the best simulation parameters for specific applications.

biophysics↗

Using open data to rapidly benchmark biomolecular simulations: Phospholipid conformational dynamics

Molecular dynamics (MD) simulations are widely used to monitor time-resolved motions of biomacromolecules, although it often remains unknown how closely the conformational dynamics correspond to those occurring in real life. Here, we used a large set of open-access MD trajectories of phosphatidylcholine (PC) lipid bilayers to benchmark the conformational dynamics in several contemporary MD models (force fields) against nuclear magnetic resonance (NMR) data available in the literature: effective correlation times and spin-lattice relaxation rates. We found none of the tested MD models to fully reproduce the conformational dynamics. That said, the dynamics in CHARMM36 and Slipids are more realistic than in the Amber Lipid14, OPLS-based MacRog, and GROMOS-based Berger force fields, whose sampling of the glycerol backbone conformations is too slow. The performance of CHARMM36 persists when cholesterol is added to the bilayer, and when the hydration level is reduced. However, for conformational dynamics of the PC headgroup, both with and without cholesterol, Slipids provides the most realistic description, because CHARMM36 overestimates the relative weight of ~1-ns processes in the headgroup dynamics. We stress that not a single new simulation was run for the present work. This demonstrates the worth of open-access MD trajectory databanks for the indispensable step of any serious MD study: Benchmarking the available force fields. We believe this proof of principle will inspire other novel applications of MD trajectory databanks, and thus aid in developing biomolecular MD simulations into a true computational microscope--not only for lipid membranes, but for all biomacromolecular systems.

molecular biology↗

Convergent evolution of the Hedgehog/Intein fold in protein splicing

The widely used molecular evolutionary clock assumes the divergent evolution of proteins. Convergent evolution has been proposed only for small protein elements but not for an entire protein fold. We investigated the structural basis of the protein splicing mechanism by class 3 inteins, which is distinct from class 1 and 2 inteins. We gathered structural and mechanistic evidence supporting the notion that the Hedgehog/INTein (HINT) superfamily fold, commonly found in protein splicing and related phenomena, could be an example of convergent evolution of an entire protein fold. We propose that the HINT fold is a structural and biochemical solution for trans-peptidyl and trans-esterification reactions.

biochemistry↗