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Active Site Residues Contribute to the Multistep Dynamics of Dicyclotyrosine Bound to CYP121A1 of Mycobacterium tuberculosis.

Biochemistry - 4 Nov 2025

Uttamrao Patil Pranita, Jensen Layne J, Estrada D Fernando, Rathinavelan Thenmalarchelvi

Abstract excerpt

Cytochrome P450 121A1 (CYP121A1) of Mycobacterium tuberculosis is involved in the essential synthesis of mycocyclosin from its substrate, dicyclotyrosine (cYY). As such, CYP121A1 continues to garner significant interest as a drug target. In this study, all-atom molecular dynamics simulations have been employed to investigate the behavior of bound cYY in wild-type CYP121A1, as well as mutants of the active site...

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Identifiers

PMID: 41122809
DOI: 10.1021/acs.biochem.5c00362
PMCID: PMC12927084

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