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Journal article

Combined MD and QM/MM Calculations reveal Allostery Driven Promiscuity in Dipeptide Epimerases of Enolase Family

Authors : Tripathi, Ankita (2023)

The adaptability of the active site to amplify the secondary function is supposed to be the fundamental cause of the promiscuity and the evolution of new functions in the enzymes. In most cases, mutations occur close to the active site and/or in the catalytic site to change the active site plasticity to accommodate the non-native substrate. In the present study, using MD simulations and hybrid QM/MM calculations, we have shown a&...

Journal article

Selenocyanate Derived Se-Incorporation into the Nitrogenase Fe Protein Cluster

Authors : Buscagan, Trixia M. (2023)

The nitrogenase Fe protein mediates ATP-dependent electron transfer to the nitrogenase MoFe protein during nitrogen fixation, in addition to catalyzing MoFe protein independent substrate (CO2) reduction and facilitating MoFe protein metallocluster biosynthesis. The precise role(s) of the Fe protein Fe4S4 cluster in some of these processes remains ill-defined. Herein, we report crystallographic data demonstrating ATP-dependent chalcogenide exchange at the Fe4S4 clus...

Journal article

Structure of a Membrane Tethering Complex Incorporating Multiple SNAREs

Authors : DAmico, Kevin A. (2023)

Most membrane fusion reactions in eukaryotic cells are mediated by membrane tethering 17 complexes (MTCs) and SNARE proteins. MTCs are much larger than SNAREs and are thought 18 to mediate the initial attachment of two membranes. Complementary SNAREs then form 19 membrane-bridging complexes whose assembly draws the membranes together for fusion. Here, 20 we present a cryo-EM structure of the simplest known MTC, the 255-kDa Dsl1 complex...