Enzyme Structure and Function

Crystal structure of plant γ-glutamyl peptidase 1 with dual roles in sulfur metabolism and implications for oxidative stress regulation

This study determines the crystal structures of Arabidopsis thaliana GGP1, revealing its dual role in sulfur metabolism and its potential involvement in oxidative stress regulation.

Catalytic regulation of CoA transferase by an NAD+-sensing accessory protein and protein acetylation

This study identifies a dual regulatory mechanism for a CoA transferase in Thermus thermophilus, controlled by NAD+-sensing and acetylation, which fine-tunes β-oxidation flux based on cellular metabolic states.

Neutron crystallography of the covalent intermediate of β-glucosidase reveals remodeling of the catalytic center

This paper uses neutron crystallography to determine the structure of β-glucosidase Td2F2 in different ligand states, revealing hydrogen bonding networks and structural changes in the catalytic center during covalent intermediate formation.

Evolutionary Adaptation of Prephenate Dehydrogenases: A regulatory ACT domain acquisition in ecological niche specialization

This study investigates the role of the ACT domain in prephenate dehydrogenase (PDH) allosteric regulation and its evolutionary significance in bacterial metabolic adaptation.

A portable dynamic loop module enables phosphotriesterase function in cysteine-dependent hydrolases

The paper identifies a novel phosphotriesterase from the DLH family and shows that loop flexibility influences activity, enabling engineering of higher activity in a human enzyme.

Cell-Free Protein Crystallization Enables Rapid Structure Determination of Disaccharides and Trisaccharides Using Galectin-10 Crystals

This study uses cell-free protein crystallization to determine atomic structures of saccharides bound to galectin-10, revealing binding modes not accessible by conventional methods.

A Novel Unorthodox Dimeric Primary Enoyl-CoA Reductase Structure

The paper presents the first dimeric ECR structure from Mesorhizobium metallidurans, revealing structural differences that may impact catalytic activity compared to tetrameric ECRs.

Structural basis of multitasking by the apicoplast DNA polymerase from Plasmodium falciparum

This study determines the structural basis of multitasking by the apicoplast DNA polymerase from Plasmodium falciparum using cryoEM, revealing how it balances replicative and lesion bypass synthesis.

Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors

The paper identifies fragment binders and mutationally intolerant sites in Zika virus NS2B-NS3 protease to develop resistance-resilient antiviral inhibitors.

Bayesian multi-state multi-condition modeling of a protein structure based on X-ray crystallography data

The paper develops MultiXray, a Bayesian method for multi-state and multi-condition protein structure modeling using X-ray crystallography data, improving Rfree values in both simulated and experimental cases.

Structural Insights into the Trimeric Assembly of the HERC5 HECT Domain through SAXS Analysis

This study uses SAXS to show that the HERC5 HECT domain forms a trimer in solution, suggesting trimerization may regulate its function.

Predicting Protein Crystal Solvent Content from Patterson Maps Using Machine Learning

This study uses machine learning to predict protein crystal solvent content from Patterson maps, achieving over 50% error reduction compared to existing methods.

Repeatability of protein structural evolution following convergent gene fusions

The paper investigates structural convergence in fusion enzymes from different gene fusions, showing similar dimeric structures despite distinct overall architectures and amino acid sequences.

Crystal structure of Fatty Acid Thioesterase A bound by 129 fragments provides diverse development opportunities

The paper solves the crystal structure of Arabidopsis thaliana FatA and identifies fragments that target novel regions, enabling the design of new herbicides with improved potency and novel interaction modes.

Nickel binding to c-Src SH3 domain facilitates crystallization

This paper reports a unique crystal structure of the c-Src SH3 domain mediated by nickel ions, revealing a 2:2 stoichiometry and dimerization mechanism.

Optimal TELSAM-Target Protein Linker Character is TargetProtein-Dependent

This study evaluates linker types for enhancing crystallization of proteins fused to TELSAM, finding that linker choice depends on the target protein's properties.

Structure of the Thomasclavelia ramosa immunoglobulin A protease reveals a modular and minimizable architecture distinct from other immunoglobulin A proteases

This study characterizes the structure of an uncharacterized IgAP from Thomasclavelia ramosa, revealing a modular architecture and a unique metal-associated domain.

Temperature-Resolved Crystallography Reveals Rigid-Body Dominance Over Local Flexibility in B-Factors

This study investigates the relationship between temperature and B-factors in a trypsin-benzamidine complex, finding that B-factor variation is constant across temperature and not linked to conformational changes.

Enhancing the outcome of crystallographic screening for efficient drug discovery by choosing the right crystal form

This study shows that selecting the correct crystal form significantly improves hit rates in crystallographic fragment screening for drug discovery.

Crystallographic fragment screening of CDK2-cyclin A: FragLites map sites of protein-protein interaction

The paper uses X-ray crystallographic screening with FragLite to map protein-protein interaction sites on CDK2-cyclin A, identifying known and potential new interaction sites.

CAZyme3D: a database of 3D structures for carbohydrate-active enzymes

CAZyme3D provides a database of 3D structures for CAZymes, enabling structural similarity searches to identify distant homology and classify CAZymes hierarchically.

Structural and enzymatic divergence between human MDH isoforms underlies their specialized regulatory roles in metabolism

This study compares human MDH1 and MDH2 isoforms to show structural and enzymatic differences that explain their distinct regulatory roles in metabolism.

Novel polymer fixed-target microfluidic platforms with an ultra-thin moisture barrier for serial macromolecular crystallography

This paper introduces a polymer film technology for serial macromolecular crystallography that provides an efficient hydration barrier and low X-ray background.

In situ protein crystallography: a single-crystal electron diffraction pipeline for structure determination inside living cells.

The paper introduces IncellED, a method combining InCellCryst with 3D electron diffraction to determine high-resolution protein structures from single intracellular crystals.

Pinpointing protein structures over broad temperature range using hydrophobic protection

This study identifies a hydrophobic grease that enables X-ray diffraction data collection across a wide temperature range, from 100 K to 300 K, with minimal exposure time effects.

Deciphering the altered conformational states of bifunctional thaumarchaeal crotonyl-CoA hydratase and 3-hydroxypropionyl-CoA dehydratase from Nitrosopumilus maritimus

The paper determines ambient temperature structures of the bifunctional Nmar_1308 enzyme from Nitrosopumilus maritimus, revealing new conformational dynamics relevant to synthetic biology.

Molecular insights into inhibitor action on a key bacterial metabolic enzyme Cystathionine β-Synthase

This paper investigates the molecular mechanism of aminooxyacetic acid (AOAA) inhibition of MtbCBS, a key bacterial enzyme, using cryo-EM and computational methods, revealing critical residues and structural factors for irreversible inhibition.

Information Theory Optimization of Signals from Small Angle Scattering Measurements

This paper applies information theory to improve the inverse transform of small angle scattering data by defining a Shannon limit that determines resolution and model selection.

A robust structural, kinetic and biophysical characterization of human ACOD1 to support novel chemotherapeutic development

This study provides structural, kinetic, and biophysical insights into human ACOD1 to support drug discovery for cancer and inflammatory diseases.

An investigation on the feasibility of shipping protein crystals in plates for room temperature in situ data collection

This study shows that shipping protein crystals at room temperature across long distances does not compromise diffraction quality for in situ X-ray diffraction experiments.