2023
DOI: 10.1371/journal.pcbi.1011038
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Inferring assembly-curving trends of bacterial micro-compartment shell hexamers from crystal structure arrangements

Abstract: Bacterial microcompartments (BMC) are complex macromolecular assemblies that participate in varied chemical processes in about one fourth of bacterial species. BMC-encapsulated enzymatic activities are segregated from other cell contents by means of semipermeable shells, justifying why BMC are viewed as prototype nano-reactors for biotechnological applications. Herein, we undertook a comparative study of bending propensities of BMC hexamers (BMC-H), the most abundant shell constituents. Published data show tha… Show more

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Cited by 5 publications
(11 citation statements)
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“…This total interaction is varied between 3 and 15 k B T by varying U SS from 1 to 5. Shell protein A will have stronger interactions ( U AA = 12 k B T ), similar to what has been shown for PduA experimentally and in atomistic simulations. , Hexamer–cargo interactions are determined by the parameter U SC , where S = A, B, or Z for a system with multiple types of hexamers. U SC is given units of thermal energy, k B T , and is varied from 0 to 10 throughout this manuscript.…”
Section: Coarse-grained Simulation Modelsupporting
confidence: 70%
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“…This total interaction is varied between 3 and 15 k B T by varying U SS from 1 to 5. Shell protein A will have stronger interactions ( U AA = 12 k B T ), similar to what has been shown for PduA experimentally and in atomistic simulations. , Hexamer–cargo interactions are determined by the parameter U SC , where S = A, B, or Z for a system with multiple types of hexamers. U SC is given units of thermal energy, k B T , and is varied from 0 to 10 throughout this manuscript.…”
Section: Coarse-grained Simulation Modelsupporting
confidence: 70%
“…40,65 We perform potential of mean force, PMF, calculations to measure the interaction strengths for pairs of these shell proteins as has been done for other nanoscale buiding blocks 66,67 including Pdu shell proteins. 19,61,63 The previous simulations measured the strength of interactions (including the effects of interface bending) between PduA hexamers and PduN pentamer, demonstrating strong interactions of 10−12 kcal/mol for PduA−PduN 61 and PduA−PduA 19,63 interfaces. This and other experimental work 44 has shown that PduA leads to microcompartment assembly like component A in our coarse-grained model and can nucleate shell protein assembly in the bulk.…”
Section: Atomistic Simulations Of Pdu Shell Proteins: Pdua With Pdub ...mentioning
confidence: 97%
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“…[56,62,81,93,94] BMC-H shell protein assembly into extended 2D arrays is dictated by protein-protein interface shape complementarity and is influenced by protein concentration and solution composition. [21,[95][96][97][98][99] The 2D lattices formed by BMC shell proteins are appealing as functional coatings for LLPS-based interiors. More than 40,000 BMC shell proteins have been bioinformatically classified-these differ in permeability properties, surface charge, and the relative propensity for self-assembly.…”
Section: Discussionmentioning
confidence: 99%