Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations

Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations

Abstract Over 100 co-crystal structures of KRAS switch-II pocket (SII-P) targeting inhibitors are currently available in the RCSB Protein Data Bank. These publicly available structures are invaluable tools that have led to a more in-depth understanding of KRAS SII-P pocket, which is crucial for targ...

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Bibliographic Details
Main Authors: Renne Leini, Jonas Kapp, Kari Kopra, Tatu Pantsar
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:Scientific Reports
Subjects:
Molecular dynamics simulations
WaterMap
Nucleotide exchange
Chemical stability
Thermal stability
Online Access:https://doi.org/10.1038/s41598-025-07532-2
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https://doi.org/10.1038/s41598-025-07532-2

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