[HTML][HTML] The current understanding of KRAS protein structure and dynamics

T Pantsar - Computational and structural biotechnology journal, 2020 - Elsevier
One of the most common drivers in human cancer is the mutant KRAS protein. Not so long
ago KRAS was considered as an undruggable oncoprotein. After a long struggle, however …

Structural insights into small-molecule KRAS inhibitors for targeting KRAS mutant cancers

D Pandey, SC Chauhan, V Kashyap, KK Roy - European Journal of …, 2024 - Elsevier
The Kirsten rat sarcoma viral (KRAS) oncogene is the most frequently mutated isoform of
RAS, associated with 85% of RAS-driven cancers. KRAS functions as a signaling hub …

Mutation-induced impacts on the switch transformations of the GDP-and GTP-bound K-ras: Insights from multiple replica Gaussian accelerated molecular dynamics …

J Chen, S Zhang, W Wang, L Pang… - Journal of Chemical …, 2021 - ACS Publications
Mutations yield significant effect on the structural flexibility of two switch domains, SW1 and
SW2, in K-Ras, which is considered as an important target of anticancer drug design. To …

Conformations of KRAS4B affected by its partner binding and G12C mutation: insights from GaMD trajectory-image transformation-based deep learning

J Chen, J Wang, W Yang, L Zhao… - Journal of Chemical …, 2024 - ACS Publications
Binding of partners and mutations highly affects the conformational dynamics of KRAS4B,
which is of significance for deeply understanding its function. Gaussian accelerated …

Conformational transformation of switch domains in GDP/K-Ras induced by G13 mutants: An investigation through Gaussian accelerated molecular dynamics …

J Chen, L Wang, W Wang, H Sun, L Pang… - Computers in Biology and …, 2021 - Elsevier
Mutations in K-Ras are involved in a large number of all human cancers, thus, K-Ras is
regarded as a promising target for anticancer drug design. Understanding the target roles of …

A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance

A Alegre-Martí, A Jiménez-Panizo… - Science …, 2023 - science.org
Mutations of the androgen receptor (AR) associated with prostate cancer and androgen
insensitivity syndrome may profoundly influence its structure, protein interaction network …

Exploring KRas Protein Dynamics: An Integrated Molecular Dynamics Analysis of KRas Wild and Mutant Variants

SA Mir, B Nayak, NH Aljarba, V Kumarasamy… - ACS …, 2024 - ACS Publications
This study employs a comprehensive approach combining protein retrieval, sequence
alignment, and molecular dynamics simulations to investigate the structural dynamics and …

Q61 mutant-mediated dynamics changes of the GTP-KRAS complex probed by Gaussian accelerated molecular dynamics and free energy landscapes

J Chen, Q Zeng, W Wang, Q Hu, H Bao - RSC advances, 2022 - pubs.rsc.org
Understanding the molecular mechanism of the GTP-KRAS binding is significant for
improving the target roles of KRAS in cancer treatment. In this work, multiple replica …

Multiple strategies to develop small molecular KRAS directly bound inhibitors

X Zhou, Y Ji, J Zhou - Molecules, 2023 - mdpi.com
KRAS gene mutation is widespread in tumors and plays an important role in various
malignancies. Targeting KRAS mutations is regarded as the “holy grail” of targeted cancer …

A new view of activating mutations in cancer

R Nussinov, CJ Tsai, H Jang - Cancer research, 2022 - AACR
A vast effort has been invested in the identification of driver mutations of cancer. However,
recent studies and observations call into question whether the activating mutations or the …