Conformational Dynamics in Insulin Receptor Kinase Reveals a Type III Allosteric Pocket [0.03%]
胰岛素受体激酶构象动力学揭示了III型别构袋
Jyoti Verma,Harish Vashisth
Jyoti Verma
Allosteric modulation of kinases is a promising approach for pharmacological intervention, particularly for designing selective kinase modulators. However, the structural information on allosteric pockets remains limited for most kinases in...
Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric Pocket [0.03%]
基于分子动力学的新型磷酸二酯酶-5 allosteric抑制剂的研究与发展
Weihao Luo,Runduo Liu,Xinlin Cai et al.
Weihao Luo et al.
Phosphodiesterase-5 (PDE5) is a potent therapeutic target for the treatment of male erectile dysfunction and pulmonary arterial hypertension with several drugs available on the market. However, most of the reported PDE5 inhibitors lack spec...
Human P2X4 receptor gating is modulated by a stable cytoplasmic cap and a unique allosteric pocket [0.03%]
人P2X4受体的开启关闭是由稳定的胞质帽和独特的变构位点调节的
Haoyuan Shi,Ismayn A Ditter,Adam C Oken et al.
Haoyuan Shi et al.
P2X receptors (P2XRs) are adenosine 5'-triphosphate (ATP)-gated ion channels comprising homomeric and heteromeric trimers of seven subtypes (P2X1-P2X7) that confer different rates of desensitization. The helical recoil model of P2XR desensi...
Decrypting a cryptic allosteric pocket in H. pylori glutamate racemase [0.03%]
解密幽门螺杆菌谷氨酸消旋酶的密码 allosteric site
Pratik Rajesh Chheda,Grant T Cooling,Sondra F Dean et al.
Pratik Rajesh Chheda et al.
One of our greatest challenges in drug design is targeting cryptic allosteric pockets in enzyme targets. Drug leads that do bind to these cryptic pockets are often discovered during HTS campaigns, and the mechanisms of action are rarely und...
Decrypting a Cryptic Allosteric Pocket in H. pylori Glutamate Racemase [0.03%]
解密幽门螺旋杆菌谷氨酸消旋酶的 allosteric 活性位点口袋
Pratik Rajesh Chheda,Grant T Cooling,Sondra F Dean et al.
Pratik Rajesh Chheda et al.
One of our greatest challenges in drug design is targeting cryptic allosteric pockets in enzyme targets. Drug leads that do bind to these cryptic pockets are often discovered during HTS campaigns, and the mechanisms of action are rarely und...
SAR of novel benzothiazoles targeting an allosteric pocket of DENV and ZIKV NS2B/NS3 proteases [0.03%]
针对登革病毒和寨卡病毒NS2B/NS3蛋白酶别构袋的新型苯并噻唑类化合物的药物设计及活性评价研究
Hannah Maus,Fabian Barthels,Stefan Josef Hammerschmidt et al.
Hannah Maus et al.
In recent years, dengue virus (DENV) and Zika virus (ZIKV), both mosquito-borne members of the Flaviviridae family, have emerged as intercontinental health issues since their vectors have spread from their tropical origins to temperate clim...
Free Energy Landscapes from SARS-CoV-2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket [0.03%]
针对SARS-CoV-2刺突糖蛋白的模拟表明，作用于别构袋中的相互作用可以调节RBD开启状态——自由能量景观分析法
Lucy Fallon,Kellon A A Belfon,Lauren Raguette et al.
Lucy Fallon et al.
The SARS-CoV-2 coronavirus is an enveloped, positive-sense single-stranded RNA virus that is responsible for the COVID-19 pandemic. The spike is a class I viral fusion glycoprotein that extends from the viral surface and is responsible for ...
Mapping the Site of Action of Human P2X7 Receptor Antagonists AZ11645373, Brilliant Blue G, KN-62, Calmidazolium, and ZINC58368839 to the Intersubunit Allosteric Pocket [0.03%]
人P2X7受体拮抗剂AZ11645373、 brilliant blue G、KN-62、calmidazolium和ZINC58368839的作用位点映射至亚基间的别构袋
Anfal Bin Dayel,Richard J Evans,Ralf Schmid
Anfal Bin Dayel
The P2X7 receptor is a trimeric ligand-gated ion channel activated by ATP. It is implicated in the cellular response to trauma/disease and considered to have significant therapeutic potential. Using chimeras and point mutants we have mapped...