structural biology

Mutational Analysis of Human Norovirus VP2 Elucidates Critical Molecular Interactions for Virus Assembly

This paper identifies critical molecular interactions of VP2 in HuNoV assembly through mutational analysis and computational modeling.

HTRF-based identification of small molecules targeting SARS-CoV-2 E protein interaction with ZO-1 PDZ2

This paper identifies small molecules that inhibit the SARS-CoV-2 E protein interaction with ZO-1 PDZ2 using X-ray crystallography, HTRF screening, and docking simulations, with one compound showing antiviral activity.

A New Paradigm of Transcriptional Regulation by the SufR-Like Iron-Sulfur Transcription Factors

This study reveals the structural and functional mechanism of SufR-like iron-sulfur transcription factors in bacteria, showing a novel DNA recognition strategy and expanding their known evolutionary distribution.

Structural Insights into Single-Stranded DNA Recognition and Modified Substrate Tolerance in an Engineered Terminal Deoxynucleotidyl Transferase

This paper presents the crystal structure of an engineered TdT variant and shows how mutations alter substrate specificity to accommodate bulky DNA terminators.

Ligand-responsive groove remodelling in human and macaque CD1d reveals a conserved MHC-like gating mechanism

This study determines the crystal structures of human and macaque CD1d bound to -GalCer, revealing conserved ligand-responsive conformational flexibility at Phe84 that modulates antigen presentation.

True-atomic-resolution insights into the interactions of antibiotic rifampicin and rifamycin derivatives with orphan CYP143 of M.tuberculosis.

The paper investigates the interaction of rifampicin and related compounds with CYP143 in M. tuberculosis, revealing binding modes and structural insights into resistance mechanisms.

Divergent Side-Chain Networks of the Mineralocorticoid Receptor Control Mutation-Altered Drug Response

This study uses molecular dynamics simulations to show how the S810L mutation in the MR alters ligand-specific agonist/antagonist behavior by changing side-chain network interactions.

Structural analysis of tilvestamab in complex with AXL

The paper presents a structural analysis of the AXL-tilvestamab complex using cryo-EM and SAXS, providing a low-resolution 3D model and insights for optimizing binding affinity.

Mechanistic insights into the inhibition of dengue virus NS5 methyltransferase by herbacetin

This study identifies herbacetin as an inhibitor of dengue virus NS5 methyltransferase, revealing its binding mechanism and potential as a scaffold for antiviral drugs.

Tuning the open-close equilibrium of Cereblon with small molecules influences protein degradation

This study identifies CRBN binders that induce or fail to induce CRBN closure, showing that closure is critical for degrader activity.

The structural disorder of Dsup and its interaction with the human nucleosome: A computational study

This paper uses computational methods to study the structural disorder of Dsup and its interaction with the human nucleosome, revealing dynamic electrostatic shielding effects.

Time-resolved ligand dynamics revealed in a β-lactamase using room-temperature serial crystallography

This study uses room-temperature serial crystallography to observe time-dependent ligand dynamics of the β-lactamase CTX-M-15 with avibactam, revealing conformational changes critical for inhibitor reformation.

Probing the Role of Membrane in Neutralizing Activity of Antibodies Against Influenza Virus

This study shows that antibodies against influenza virus neutralize by interacting with the viral membrane, and disrupting these interactions reduces their effectiveness.

Interprotomer Communication and Functional Asymmetry in H/ACA snoRNPs

This study presents cryo-EM structures of active H/ACA snoRNPs, revealing inter-protomer interactions and how mutations affect pseudouridine formation and ribosome biogenesis.

It takes two (Ku) to repair: Mechanistic insights into the minimal NHEJ system of Mycobacterium Tuberculosis

This study investigates the minimal NHEJ system in M. tuberculosis using structural simulations, assays, and single-molecule analysis, revealing Ku-LigD interactions and their impact on enzymatic activity.

Structural and biochemical studies of human PP2A(B55) holoenzyme and ENSA protein complex

This study investigates the structural and biochemical regulation of PP2A(B55) by ENSA, revealing how pENSA inhibits the enzyme and provides insights for inhibitor development.

Efficient RNA Folding Simulation via a Structure-Based Single-Site-Per-Nucleotide Model

The paper introduces an efficient RNA folding model that accurately simulates RNA hairpin unfolding and reproduces experimental thermodynamic properties.

A subject-specific reversible folding model reveals geometry-driven white-matter organization

The paper introduces a subject-specific cortical folding model that generates fiber orientations from cortical geometry, validated with fetal MRI and applied to adult data without diffusion inputs or machine learning.

Kap-centric Nsp1-mediated nuclear transport at full amino-acid resolution

This study presents a modeling framework simulating nuclear transport at full amino-acid resolution, revealing the dynamic FG-meshwork and role of Nsp1 and NTRs in transport.

Structural studies of mycobacterial HptG reveal a silent state and offer insights into TLR4 activation

This study presents the first crystal structure of HtpGMtb, revealing a conformationally silent dimer and direct TLR4 interaction, providing insights into its catalytic activity and TLR4 activation mechanism.

DNA Wrapping by a Tetrameric Bacterial Histone

This study characterizes HLp, a bacterial histone that forms tetramers and wraps ~60 base pairs of DNA, revealing a new mode of histone-DNA interaction in bacteria.

An allosteric network governs Tom70 conformational dynamics to coordinate mitochondrial import

This study reveals the conformational dynamics of Tom70 through structural and computational analyses, showing how its allosteric network coordinates mitochondrial protein import and is modulated by viral interactions.

Structural and immunological characterization of the H3 influenza hemagglutinin during antigenic drift

This study examines how glycan evolution in H3 hemagglutinin affects antigenicity and immunogenicity, showing reduced antibody binding and shifted immune response.

Depletion of the protein hydration shell with increasing temperature observed by small-angle X-ray scattering and molecular simulations

This study uses SAXS and simulations to show that protein hydration shells shrink with increasing temperature, revealing temperature-sensitive structural changes in the hydration shell.

Molecular mechanism of nitrogenase sequestration by a PII-protein couple

This paper elucidates how anaerobes regulate nitrogenase activity through the PII-protein couple NifI1 and NifI2, revealing a structural mechanism for energy-dependent N2-fixation control.

β-sheet stabilization of the island domain underlies ligand-induced LRR-RP activation of plant immune signaling

This paper identifies a β-sheet stabilization mechanism in the island domain of LRR-RPs that mediates ligand binding and co-receptor recruitment, revealing insights into plant immune signaling activation.

Architecture and mechanism of a dual-enzyme retron system in prokaryotic immunity

This study characterizes the Ec78 retron system, revealing its dual-enzyme effector complex and the molecular mechanism of phage clearance through cryo-EM structures and functional analysis.

Structural modeling reveals the allosteric switch controlling the chitin utilization program of Vibrio cholerae

The paper uses structural modeling and experimental analysis to reveal how CBP and ChiS regulate chitin utilization in Vibrio cholerae through an allosteric switch mechanism.

Mechanism of SK2 channel gating and its modulation by the bee toxin apamin and small molecules

The paper determines the structures of SK2 channels in different states and identifies how apamin and small molecules modulate their gating.

Structures of tRNA-bound CRISPR-Cas13 reveal universal HEPN RNase mechanisms

The paper determines the structure of tRNA-bound CRISPR-Cas13 and reveals universal HEPN RNase mechanisms for substrate recognition and catalysis.