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Dissecting Proton Delocalization in an Enzyme’s Hydrogen Bond Network with Unnatural Amino Acids
Dissecting Proton Delocalization Enzyme’s Hydrogen Bond Network Unnatural Amino Acids
2016/5/25
Extended hydrogen bond networks are a common structural motif of enzymes. A recent analysis proposed quantum delocalization of protons as a feature present in the hydrogen bond network spanning a tria...
Short Hydrogen Bonds and Proton Delocalization in Green Fluorescent Protein (GFP)
Short Hydrogen Bonds Proton Delocalization Green Fluorescent Protein GFP
2016/5/25
Short hydrogen bonds and specifically low-barrier hydrogen bonds (LBHBs) have been the focus of much attention and controversy for their possible role in enzymatic catalysis. The green fluorescent pro...
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
ab initio path integral molecular dynamics enzyme hydrogen bonding nuclear quantum effects proton delocalization
2016/5/25
Enzymes use protein architectures to create highly specialized structural motifs that can greatly enhance the rates of complex chemical transformations. Here, we use experiments, combined with ab init...
A conserved water-mediated hydrogen bond network defines bosutinib’s kinase selectivity
Humans Water Quinolines Nitriles Aniline Compounds src-Family Kinases Amino Acid Substitution Conserved Sequence Substrate Specificity Hydrogen Bonding
2016/5/25
Kinase inhibitors are important cancer drugs, but they tend to display limited target specificity, and their target profiles are often challenging to rationalize in terms of molecular mechanism. Here ...
Measuring Electrostatic Fields in Both Hydrogen Bonding and non-Hydrogen Bonding Environments using Carbonyl Vibrational Probes
Ribonucleases Molecular Probes Protein Conformation Vibration Acetophenones Molecular Dynamics Simulation Static Electricity Hydrogen Bonding Solvents
2016/5/25
Vibrational probes can provide a direct readout of the local electrostatic field in complex molecular environments, such as protein binding sites and enzyme active sites. This information provides an ...
Quantitative Dissection of Hydrogen Bond-Mediated Proton Transfer in the Ketosteroid Isomerase Active Site
active site environment computational modeling enzyme catalysis protein electrostatics protein semisynthesis
2016/5/25
Hydrogen bond networks are key elements of protein structure and function but have been challenging to study within the complex protein environment. We have carried out in-depth interrogations of the ...
Decomposition of Vibrational Shifts of Nitriles into Electrostatic and Hydrogen-Bonding Effects
Pseudomonas putida Nitriles Steroid Isomerases Spectrophotometry, Infrared Magnetic Resonance Spectroscopy Catalytic Domain Hydrogen Bonding Vibration Static Electricity
2016/5/25
Infrared (IR) band shifts of isolated vibrational transitions can serve as quantitative and directional probes of local electrostatic fields, due to the vibrational Stark effect. However, departures f...
Hydrogen Bonding Modulates Binding of Exogenous Ligands in a Myoglobin Proximal Cavity Mutant
Alanine Amino Acid Substitution Animals Binding Sites Glycine Histidine Hydrogen Bonding Imidazoles Ligands Macromolecular Substances Metmyoglobin Models, Chemical Mutagenesis, Insertional Myoglobin Nitric Oxide Nuclear Magnetic Resonance,Biomolecular Protons Serine Threonine Whales
2016/5/23
In the sperm whale myoglobin mutant H93G, the proximal histidine is replaced by glycine, leaving a cavity in which exogenous imidazole can bind and ligate the heme iron (Barrick, D. (1994) Biochemistr...
Spectroscopic Study of Ser92 Mutants of Human Myoglobin:Hydrogen Bonding Effect of Ser92 to Proximal His93 on Structure and Property of Myoglobin
Carbon Monoxide Cyanides Escherichia coli Ferric Compounds Ferrous Compounds Histidine Humans Hydrogen Bonding Magnetic Resonance Spectroscopy Mutagenesis Myoglobin Myoglobin Oxygen Polymerase Chain Reaction Recombinant Fusion Proteins Serine Serine Spectrophotometr Spectrum Analysis, Raman Structure-Activity Relationship
2016/5/23
Neutron diffraction studies have demonstrated that the hydroxyl group oxygen of Ser92(F7) is hydrogen bonded to the proximal His93(48) N epsilon H proton in myoglobin (Mb) [Cheng, X., & Shoenborn, B. ...
Structural changes between signaling states of bacterial chemoreceptors probed by solid -state NMR and hydrogen exchange
Structure of membrane protein lipid environment membrane signals bacteria chemical sensors membrane domains solid-state nuclear magnetic resonance (NMR)
2014/12/11
The limitations of structural studies of membrane proteins imposed by the lipid environment has made it difficult to determine the molecular mechanism of transmembrane signaling. For the bacterial che...
Retinoic Acid Transfer And Protein-Protein Interaction Between The Cellular Retinoic Acid Binding Protein And The Retinoic Acid Receptor Probed By Hydrogen Deuterium Exchange Mass Spectrometry
Pure sciences Cellular retinoic acid binding proteins Hydrogen deuterium exchange Protein-protein interactions Retinoic acid receptors Retinoic acid
2014/12/11
Retinoic acid (RA) is the most potent metabolite of vitamin A and is utilized in signaling pathways that control many cellular events. Cellular retinoic acid binding proteins I and II are carriers of ...