Results 61 to 70 of about 81,932 (256)

Mapping allosteric pathway in NIa‐Pro using computational approach

Quantitative Biology, 2023
Background Computer simulation studies complement in vitro experiments and provide avenue to understand allosteric regulation in the absence of other molecular viewing techniques. Molecular dynamics captures internal motion within the protein and enables
Rashmi Panigrahi, Senthilkumar Kailasam
doaj   +1 more source

Allosteric crosstalk in modular proteins: Function fine-tuning and drug design

Computational and Structural Biotechnology Journal, 2023
Modular proteins are regulatory proteins that carry out more than one function. These proteins upregulate or downregulate a biochemical cascade to establish homeostasis in cells.
Suman Abhishek, Waghela Deeksha, Krishnapura Ranganatha Nethravathi, Mehdi D. Davari, Eerappa Rajakumara   +4 more
doaj   +1 more source

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

The role of the allosteric B site in the fumarase reaction [PDF]

Proceedings of the National Academy of Sciences, 2004
The role of a malate binding site in a concavity external to the more deeply situated active site has been a major mystery of the fumarase reaction. The malate, within 12 Å of the active site, was bound by hydrogen bonds to two main-chain amides and to two basic residues, H129 and R126. Mutation of the His of this so-called B site of
Irwin A, Rose, Todd M, Weaver
openaire   +2 more sources

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

Identification of an allosteric binding site for RORγt inhibition [PDF]

Nature Communications, 2015
Abstract RORγt is critical for the differentiation and proliferation of Th17 cells associated with several chronic autoimmune diseases. We report the discovery of a novel allosteric binding site on the nuclear receptor RORγt. Co-crystallization of the ligand binding domain (LBD) of RORγt with a series of small-molecule antagonists ...
Scheepstra, M., Leysen, S., Almen, G.C. van, Miller, J.R., Piesvaux, J., Kutilek, V., Eenennaam, H. van, Zhang, H., Barr, K., Nagpal, S., Soisson, S.M., Kornienko, M., Wiley, K., Elsen, N., Sharma, S., Correll, C.C., Trotter, B.W., Stelt, M. van der, Oubrie, A., Ottmann, C., Parthasarathy, G., Brunsveld, L.   +21 more
openaire   +3 more sources

Aptamer‐Based DNA Allosteric Switch for Regulation of Protein Activity

Advanced Science
Allostery is a fundamental way to regulate the function of biomolecules playing crucial roles in cell metabolism and proliferation and is deemed the second secret of life.
Hongzhi Sun, Di Zhao, Yating He, Hong‐Min Meng, Zhaohui Li   +4 more
doaj   +1 more source

Ligand Docking Methods to Recognize Allosteric Inhibitors for G-Protein-Coupled Receptors

Bioinformatics and Biology Insights, 2021
G-protein-coupled receptors (GPCRs) are membrane proteins which play an important role in many cellular processes and are excellent drug targets. Despite the existence of several US Food and Drug Administration (FDA)-approved GPCR-targeting drugs, there ...
K Harini, S Jayashree, Vikas Tiwari, Sneha Vishwanath, Ramanathan Sowdhamini   +4 more
doaj   +1 more source

Fructose‐Based Single‐Chain Polymer Nanoparticles for GLUT1–Mediated Delivery: Impact of Polymer Design on Uptake and In Vivo Performance

Advanced Healthcare Materials, EarlyView.
Single‐chain nanoparticles have been proposed as drug delivery carriers, but adding a tail can significantly enhance their performance. This was demonstrated using a tadpole‐like structure comprising a head prepared from a UV‐crosslinked fructose‐based glycopolymer capable of targeting GLUT receptors, combined with a PEG‐based tail. Compared with other
Hoang Yen Vo, Linqing Tian, Qiaoyun Wang, Evelyn Szabo, Rebecca Y. Lai, Fariba Dehghani, Martina H. Stenzel   +6 more
wiley   +1 more source

Allosteric Lever: Toward a Principle of Specific Allosteric Response

Physical Review X
Allostery, the phenomenon by which the perturbation of a molecule at one site alters its behavior at a remote functional site, enables control over biomolecular function.
Maximilian Vossel, Bert L. de Groot, Aljaž Godec   +2 more
doaj   +1 more source