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- W4383302044 abstract "Abstract The Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS‐CoV‐2) is the virus responsible for the COVID‐19 pandemic. COVID‐19 continues to cause millions of deaths globally in part due to immune‐evading mutations. SARS‐CoV‐2 main protease (Mpro) is an important enzyme for viral replication and potentially an effective drug target. Mutations affect the dynamics of enzymes and thereby their activity and ability to bind ligands. Here, we use kinematic flexibility analysis (KFA) to identify how mutations and ligand binding changes the conformational flexibility of Mpro. KFA decomposes macromolecules into regions of different flexibility near‐instantly from a static structure, allowing conformational dynamics analysis at scale. Altogether, we analyzed 47 mutation sites across 69 Mpro–ligand complexes resulting in more than 3300 different structures which includes 69 mutated structures with all 47 sites mutated simultaneously and 3243 single residue mutated structures. We found that mutations generally increased the conformational flexibility of the protein. Understanding the impact of mutations on the flexibility of Mpro is essential for identifying potential drug targets in the treatment of SARS‐CoV‐2. Further studies in this area can offer valuable insights into the mechanisms of molecular recognition." @default.
- W4383302044 created "2023-07-07" @default.
- W4383302044 creator A5005718983 @default.
- W4383302044 creator A5035699291 @default.
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- W4383302044 date "2023-07-05" @default.
- W4383302044 modified "2023-10-17" @default.
- W4383302044 title "<scp>SARS‐CoV</scp>‐2 main protease mutation analysis via a kinematic method" @default.
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- W4383302044 doi "https://doi.org/10.1002/prot.26543" @default.
- W4383302044 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37408369" @default.
- W4383302044 hasPublicationYear "2023" @default.
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