X-ray crystal structures of the cannabinoid synthases CBCAS, CBDAS and THCAS [0.03%]
咔嗒环烯碳水化合物生物合成酶CBCAS、CBDAS和THCAS的晶体结构
Jack Domenech,Andrew King,Edward Byrne et al.
Jack Domenech et al.
The enzymes Cannabichromenic Acid Synthase (CBCAS), Cannabidiolic Acid Synthase (CBDAS) and Tetrahydrocannabinolic Acid Synthase (THCAS) are together the major cannabinoid synthase enzymes responsible for the biosynthesis of their respectiv...
Konstantin Midlovets,Natalia Volkova,Mykyta Peka
Konstantin Midlovets
WNTs are a family of signaling proteins involved in numerous biological processes, including morphogenesis, oncogenesis, cell migration and proliferation, cellular specialization, and tissue regeneration. WNT proteins are characterized by a...
Nucleo-amino acid derived AMO as a potential JAK inhibitor: machine learning screening, docking, molecular dynamics, ADMET/toxicity, and MM-PBSA analysis [0.03%]
基于核苷-氨基酸的AMO作为潜在JAK抑制剂：机器学习筛选、对接、分子动力学及ADMET/毒性研究和MM-PBSA分析
Morteza Hosseini,Alireza Fattahi
Morteza Hosseini
L-amino acids and nucleotide bases are essential biomolecules in all living organisms and represent attractive building blocks for designing safer, more effective drugs. In this study, we designed JAK kinase inhibitor candidates derived fro...
Vladimir N Uversky
Vladimir N Uversky
Lysozyme revisited: evaluating models of a reference protein in structural biology [0.03%]
重访溶菌酶：评估结构生物学中的参考蛋白质模型
Alexander Wlodawer,Pawel Rubach,Zbigniew Dauter et al.
Alexander Wlodawer et al.
We have evaluated the quality of over 1200 crystal structures of hen egg-white lysozyme (HEWL) deposited in the Protein Data Bank (PDB). These structures, collected over nearly 50 years, vary in quality, despite all representing essentially...
Crystal structure of 3-hydroxypropionyl-CoA synthetase (ADP-forming) from Nitrosopumilus maritimus [0.03%]
来自Nitrosopumilus maritimus的3-羟基丙酰辅酶A合成酶（生成ADP）晶体结构
Jerome Johnson,Bilge Tosun,Merve Yilmaz et al.
Jerome Johnson et al.
The 3-hydroxypropionate/4-hydroxybutyrate (3HP/4HB) cycle in thaumarchaeota contributes significantly to global organic carbon fixation as the most energetically efficient aerobic carbon fixation pathway. The thaumarchaeal 3-Hydroxypropiony...
Ligand-specific conformational dynamics and interaction landscapes of hnRNPA2B1 reveal a structural basis for its functional regulation [0.03%]
配体特异性构象动力学和hnRNPA2B1的相互作用景观揭示了其功能调节的结构基础
Ziang Zhou,Yuquan Li,Pengpeng Yang et al.
Ziang Zhou et al.
The RNA-binding protein hnRNPA2B1 is critical for mRNA processing, transport, metabolism, and antiviral innate immunity. Its activity is modulated by various ligands, including RNA, single-stranded DNA (ssDNA), and the small-molecule agonis...
Computational hybrid framework integrating clinical-mutation profiling and physics-based simulations to predict structural tolerance of Bruton tyrosine kinase (BTK) and sustained ARQ 531 binding [0.03%]
一种计算混合框架，整合临床-变异分析和基于物理的计算机模拟预测BTK结构耐受性及ARQ 531持续结合能力
Abbas Khan,Mona A Sawali,Mohanad Shkoor et al.
Abbas Khan et al.
Bruton tyrosine kinase (BTK) is a non-receptor tyrosine kinase crucial for relaying signals from the B cell antigen receptor (BCR) in cancerous B lymphocytes. It has been reported that mutations in this protein cause resistance to various c...
Structural insights into RNase H catalytic mechanism from room-temperature X-ray and neutron crystallography of apo- and RNA/DNA hybrid-bound enzyme [0.03%]
室温X射线和中子晶体学揭示了RNase H催化机制的结构见解：空载和RNA/DNA杂交结合酶
Oksana Gerlits,Aliyah Collins,Andrey Kovalevsky
Oksana Gerlits
RNase H enzymes are sequence-nonspecific endonucleases that cleave RNA strands in RNA/DNA hybrid duplexes, an enzymatic process essential in DNA replication and repair in both prokaryotes and eukaryotes. Also, RNase H activity of the revers...
Computational evaluation of Withania somnifera phytocompounds targeting SARS-CoV-2 ORF9b Protein: Insights from molecular docking, ADMET and MD simulations [0.03%]
计算评估印度ewithania somnifera植物化合物针对sars-cov-2或f9b蛋白：来自分子对接、admet和md模拟的见解
Misha Swetangkumar Patel,Manali Singh,Mitesh B Solanki
Misha Swetangkumar Patel
The COVID-19 pandemic, caused by SARS-CoV-2, has emerged as a global health crisis, leading to widespread morbidity and mortality, causing significant disruption to daily life and socio-economic activities worldwide. The outbreak created an...