Computer-aided drug design boosts RAS inhibitor discovery

G Wang, Y Bai, J Cui, Z Zong, Y Gao, Z Zheng - Molecules, 2022 - mdpi.com
The Rat Sarcoma (RAS) family (NRAS, HRAS, and KRAS) is endowed with GTPase activity
to regulate various signaling pathways in ubiquitous animal cells. As proto-oncogenes, RAS …

Markov state models and molecular dynamics simulations reveal the conformational transition of the intrinsically disordered hypervariable region of K-Ras4B to the …

H Zhang, D Ni, J Fan, M Li, J Zhang… - Journal of Chemical …, 2022 - ACS Publications
K-Ras4B, the most frequently mutated Ras isoform in human tumors, plays a vital part in cell
growth, differentiation, and survival. Its tail, the C-terminal hypervariable region (HVR), is …

Mechanistic insights into the long-range allosteric regulation of KRAS via neurofibromatosis type 1 (NF1) scaffold upon SPRED1 loading

M Li, Y Wang, J Fan, H Zhuang, Y Liu, D Ji… - Journal of Molecular …, 2022 - Elsevier
Allosteric regulation is the most direct and efficient way of regulating protein function,
wherein proteins transmit the perturbations at one site to another distinct functional site …

In Silico Study of the Acquired Resistance Caused by the Secondary Mutations of KRAS G12C Protein Using Long Time Molecular Dynamics Simulation and Markov …

G Tu, Q Liu, Y Qiu, ELH Leung, X Yao - International journal of molecular …, 2022 - mdpi.com
Kirsten rat sarcoma viral oncogene homolog (KRAS) is a small GTPase protein which plays
an important role in the treatment of KRAS mutant cancers. The FDA-approved AMG510 and …

Understanding the P-loop conformation in the determination of inhibitor selectivity toward the hepatocellular carcinoma-associated dark kinase STK17B

C Liu, Z Li, Z Liu, S Yang, Q Wang… - Frontiers in Molecular …, 2022 - frontiersin.org
As a member of the death-associated protein kinase family of serine/threonine kinases, the
STK17B has been associated with diverse diseases such as hepatocellular carcinoma …

Insights into the allosteric effect of SENP1 Q597A mutation on the hydrolytic reaction of SUMO1 via an integrated computational study

M Ji, Z Chai, J Chen, G Li, Q Li, M Li, Y Ding, S Lu, G Ju… - Molecules, 2022 - mdpi.com
Small ubiquitin-related modifier (SUMO)-specific protease 1 (SENP1) is a cysteine protease
that catalyzes the cleavage of the C-terminus of SUMO1 for the processing of SUMO …

Decoupling the dynamic mechanism revealed by FGFR2 mutation-induced population shift

Y Zhang, XL Yin, M Ji, Y Chen… - Journal of Biomolecular …, 2024 - Taylor & Francis
The fibroblast growth factor receptor 2 (FGFR2) is a key component in cellular signaling
networks, and its dysfunctional activation has been implicated in various diseases including …

Mechanistic insights into the role of calcium in the allosteric regulation of the calmodulin-regulated death-associated protein kinase

X Li, B Li, J Li, M Yang, Y Bai, K Chen… - Frontiers in Molecular …, 2022 - frontiersin.org
Calcium (Ca2+) signaling plays an important role in the regulation of many cellular
functions. Ca2+-binding protein calmodulin (CaM) serves as a primary effector of calcium …

Mechanistic insights into the mechanism of inhibitor selectivity toward the dark kinase STK17B against its high homology STK17A

C Liu, Y Zhang, Y Zhang, Z Liu, F Mao, Z Chai - Molecules, 2022 - mdpi.com
As a member of the death-associated protein kinase (DAPK) family, STK17B plays an
important role in the regulation of cellular apoptosis and has been considered as a …

[HTML][HTML] Studying early structural changes in SOS1 mediated KRAS activation mechanism

K Bhadhadhara, V Jani, S Koulgi, U Sonavane… - Current Research in …, 2024 - Elsevier
KRAS activation is known to be modulated by a guanine nucleotide exchange factor (GEF),
namely, Son of Sevenless1 (SOS1). SOS1 facilitates the exchange of GDP to GTP thereby …