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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...
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 ...
Quantitative,Directional Measurement of Electric Field Heterogeneity Within an Enzyme Active Site
Quantitative Directional Measurement Electric Field Heterogeneity Enzyme Active Site
2016/5/25
Extensive structural studies of enzymes have revealed that biological catalysis occurs within sequestered active site crevices, where reacting substrates are surrounded by an anisotropic and chemicall...
Solvation Response Along the Reaction Coordinate in the Active Site of Ketosteroid Isomerase
Pseudomonas putida Coumarins Isomerases Spectrometry, Fluorescence Catalytic Domain Ketosteroids Biocatalysis Light Models, Molecular Equilenin
2016/5/25
A light-activated reaction analog has been developed to mimic the catalytic reaction cycle of Delta(5)-3-ketosteroid isomerase to probe the functionally relevant protein solvation response to the cata...
Proton Affinity of the Oxyanion Hole in the Active Site of Ketosteroid Isomerase
Pseudomonas putida Protons Steroid Isomerases Crystallography,X-Ray Nuclear Magnetic Resonance,Biomolecular Catalytic Domain Protein Conformation Substrate Specificity Ketosteroids Mutagenesis, Site-Directed
2016/5/25
The absorption spectra of a series of inhibitors bound at the active site of Delta(5)-3-ketosteroid isomerase from Pseudomonas putida were found to exhibit substantial variations in the contributions ...
Electrostatic Fields Near the Active Site of Human Aldose Reductase:1.New Inhibitors and Vibrational Stark Effect Measurements
apoptosis ATM cisplatin IKK p73 ubiquitination
2016/5/25
Vibrational Stark effect spectroscopy was used to measure electrostatic fields in the hydrophobic region of the active site of human aldose reductase (hALR2). A new hALR2 inhibitor was designed and sy...
The active site chemistry of factor inhibiting HIF-1, coordination, bonding, and reaction
Pure sciences Autohydroxylation Factor inhibiting HIF Iron center coordination
2014/12/10
Oxygen is vital for aerobic life. A shortage of oxygen can produce disastrous outcomes to cellular functions. To avoid this, eukaryotic cells developed an oxygen sensing machinery of which the key com...