The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths

Two tyrosine residues, Tyr-108 and Tyr-503, are responsible for the deprotonation of phenolic substrates in vanillyl-alcohol oxidase

(2017) Tom A. Ewing et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Adaptive simulations, towards interactive protein-ligand modeling

(2017) Daniel Lecina et al.   Scientific Reports

Biocatalytic Properties and Structural Analysis of Eugenol Oxidase fromRhodococcus jostiiRHA1: A Versatile Oxidative Biocatalyst

(2016) Quoc-Thai Nguyen et al.   CHEMBIOCHEM

A single loop is essential for the octamerization of vanillyl alcohol oxidase

(2016) Tom A. Ewing et al.   FEBS Journal

ConSurf 2016: an improved methodology to estimate and visualize evolutionary conservation in macromolecules

(2016) Haim Ashkenazy et al.   NUCLEIC ACIDS RESEARCH

Molecular determinants for selective C25-hydroxylation of vitamins D2 and D3 by fungal peroxygenases

(2016) Fátima Lucas et al.   Catalysis Science & Technology

Rationally engineered flavin-dependent oxidase reveals steric control of dioxygen reduction

(2015) Domen Zafred et al.   FEBS Journal

Atomic Picture of Ligand Migration in Toluene 4-Monooxygenase

(2014) Ali Hosseini et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An Atomistic View on Human Hemoglobin Carbon Monoxide Migration Processes

(2012) M. Fátima Lucas et al.   BIOPHYSICAL JOURNAL

Exploration of Protein Conformational Change with PELE and Meta-Dynamics

(2012) Benjamin P. Cossins et al.   Journal of Chemical Theory and Computation

H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations

(2012) R. Anandakrishnan et al.   NUCLEIC ACIDS RESEARCH

Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase

(2011) Aitor Hernández-Ortega et al.   BIOCHEMICAL JOURNAL

Probing Oxygen Activation Sites in Two Flavoprotein Oxidases Using Chloride as an Oxygen Surrogate

(2011) Phaneeswara-Rao Kommoju et al.   BIOCHEMISTRY

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

O2Reactivity of Flavoproteins

(2010) Jan Saam et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Detection of intact megaDalton protein assemblies of vanillyl-alcohol oxidase by mass spectrometry

(2010) Willem J. H. Van Berkel et al.   PROTEIN SCIENCE

Multiple pathways guide oxygen diffusion into flavoenzyme active sites

(2009) R. Baron et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The growing VAO flavoprotein family

(2008) Nicole G.H. Leferink et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Identification of a Gatekeeper Residue That Prevents Dehydrogenases from Acting as Oxidases

(2008) Nicole G. H. Leferink et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

PROMALS3D: a tool for multiple protein sequence and structure alignments

(2008) Jimin Pei et al.   NUCLEIC ACIDS RESEARCH