Topic 63

biochemistry binding crystal structural domain residues site substrate structure catalytic enzyme protein terminal structures molecular active domains enzymes conserved conformational pocket activity family interaction residue allosteric amino conformation bind bound biochemical recognition acid ligand mechanism affinity binds docking proteins loop specificity its substrates mutagenesis basis interactions interface simulations motif peptide helix hydrophobic inhibitors transmembrane ray catalysis fold complex enzymatic ligands beta function selectivity design acids mutations molecule molecules nmr sequence bond target tyrosine hydrogen solved unique dimer conformations drug characterization cofactor chain activation homology region assays cysteine protease coupled small helical class complexes hydrolysis report dynamics biophysics kinetic inhibition biosynthesis

631 items. Top items listed below.

The electrostatic allostery could be the trigger for the changes in dynamics for the PDZ domain of PICK1 63 8 3

Structure of SARS-CoV-2 main protease in the apo state reveals the inactive conformation 44 1

State-dependent protein-lipid interactions of a pentameric ligand-gated ion channel in a neuronal membrane 163 91 82 8 3

Catalytic domain plasticity of MKK7 reveals structural mechanisms of allosteric activation and new targeting opportunities 63 8 3

A Legionella effector kinase is activated by host inositol hexakisphosphate 63 8 3

Cholesterol sensing by CD81 is important for hepatitis C virus entry 91 63 8 3

Structural basis for recruitment of the CHK1 DNA damage kinase by the CLASPIN scaffold protein 63 8 3

Structural basis for the activation of CDK7 by MAT1 and Cyclin H 119 63 8 3

Functional anatomy of the full length CXCR4-CXCL12 complex systematically dissected by quantitative model-guided mutagenesis 63 8

Structural Determinants of Phosphopeptide Binding to the N-Terminal Src Homology 2 Domain of the SHP2 Phosphatase 63 8 3

SLAP2 adaptor binding disrupts c-CBL autoinhibition to activate ubiquitin ligase function. 102 63 34 8 3

Structural basis for the recognition of the 2019-nCoV by human ACE2 36 1

Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1 63 8 3

Long-range coupled motions underlie ligand recognition by a chemokine receptor 91 63 8

Substrate Recognition by γ-Glutamyltransferase: A Molecular Dynamics Simulations Study 91 63 8

Evolution of structural dynamics in bilobed proteins 63 8 3

STK32A is a dual-specificity AGC kinase with a preference for acidic substrates 63 8 3

Functional and structural characterization of allosteric activation of Phospholipase Cϵ by Rap1A 63 8 3

Structural and dynamic characterization of the C-terminal tail of ErbB2: disordered but not random 149 63 8 3

The cryo-electron microscopy structure of the human CDK-activating kinase 119 51 8 3

Yeast Ssd1 is a non-enzymatic member of the RNase II family with an alternative RNA recognition interface 49 31 8 3

Allosteric communications between domains modulate activity of matrix metalloprotease-1 91 63 8

Crystal Structure of the Werner's Syndrome Helicase 63 8 3

Mechanism-based enzyme activating compounds 63 8

Conformational states of the cytoprotective protein Bcl-xL 91 78 63 8 3

High-affinity agonist binding to C5aR results from a cooperative two-site binding mechanism 63 8

Heterogeneity in human hippocampal CaMKII transcripts reveals allosteric hub-dependent regulation 51 8 3

Nucleotide binding, evolutionary insights and interaction partners of the pseudokinase Unc-51-like kinase 4 63 8 3

Structure of MlaFB uncovers novel mechanisms of ABC transporter regulation 34 8 3

Computational simulations reveal the binding dynamics between human ACE2 and the receptor binding domain of SARS-CoV-2 spike protein 36 1

Structural Analysis of the PATZ1 BTB domain homodimer 63 8 3

Structural characterization of LsrK to target quorum sensing and comparison between X-ray and homology model 91 63 8

Co-evolutionary analysis reveals a conserved dual binding interface between extracytoplasmic function (ECF) σ factors and class I anti-σ factors 63 8

Structural basis of Rgg protein binding to their regulatory pheromones and target DNA promoters 51 8 3

Substrate-dependent accessibility changes in the Na+-dependent C4-dicarboxylate transporter, VcINDY, suggest differential substrate effects in a multistep mechanism. 63 8 3

Structural and molecular dynamics of Mycobacterium tuberculosis malic enzyme, a potential anti-TB drug target 63 8

Learning Peptide Recognition Rules for a Low-Specificity Protein 63 8 4

Crystal structure and molecular dynamics of human POLDIP2, a multifaceted adaptor protein in metabolism and genome stability 63 8 3

RNA-dependent structures of the RNA-binding loop in the flavivirus NS3 helicase 91 63 8

Transport mechanism of class-3 P4 ATPase lipid flippases 63 8 3

Structure of the ALS Mutation Target Annexin A11 Reveals a Stabilising N-Terminal Segment 61 8 3

A sodium-dependent communication pathway across class A G-protein coupled receptors 91 63 8 3

Allosteric inhibition of the SARS-CoV-2 main protease - insights from mass spectrometry-based assays 44 1

Structural and Dynamic Basis of Molecular Recognition between Acyltransferase and Carrier Protein in E. coli Fatty Acid Synthesis 63 8 3

Peptide-based Inhibitors of Protein-Protein Interactions of Src Homology 2 Domain-Containing Phosphatase 2 102 63 3

Identifying Cancer-Relevant Mutations in the DLC START Domain using Evolutionary and Structure-Function Analyses 142 63 3

Assessment of Structural Units Deletions in the Archaeal Oligosaccharyltransferase AglB 63 8

A disordered encounter complex is central to the yeast Abp1p SH3 domain binding pathway 149 91 78 8

The Glycosphingolipid GM3 Modulates Conformational Dynamics of the Glucagon Receptor 163 91 78 63 8 3

Structural basis of SALM3 dimerization and synaptic adhesion complex formation with PTPσ 63 8 3

Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors 44 1

Discovery of 20 novel ribosomal leaders in bacteria and archaea 49 31 8

Mechanistic Picture for Monomeric Human Fibroblast Growth Factor 1 Stabilization by Heparin Binding 91 8 3

Structural basis for autophagy inhibition by the human Rubicon-Rab7 complex 63 8 3

Structural basis of the human Scribble-Vangl2 association in health and disease 63 3

Structural basis of bile acid receptor activation and Gs coupling 51 8 3

Structure of human endo-α-1,2-mannosidase (MANEA), an antiviral host-glycosylation target 63 8 3

Exosite inhibition of A Disintegrin And Metalloproteinase with Thrombospondin motif (ADAMTS)-5 by a glycoconjugated arylsulfonamide 63 8 3

Differential Antibody Recognition by Novel SARS-CoV-2 and SARS-CoV Spike Protein Receptor Binding Domains: Mechanistic Insights and Implications for the Design of Diagnostics and Therapeutics 24 1

The role of anionic amino acids in hydrolysis of poly-β-(1,6)-N-acetylglucosamine exopolysaccharides by the biofilm dispersing glycosidase Dispersin B 63 8 3

Molecular Basis for ADP-ribose Binding to the Macro-X Domain of SARS-CoV-2 Nsp3 1

Crystal structures of full length DENV4 NS2B-NS3 reveal the dynamic interaction between NS2B and NS3 upon binding to protease inhibitors 63 8

Structural basis of SARS-CoV-2 spike protein induced by ACE2 36 1

Identification of a PGXPP degron motif in dishevelled and structural basis for its binding to the E3 ligase KLHL12 63 34 8 3

Recapitulating the frataxin activation mechanism in an engineered bacterial cysteine desulfurase supports the architectural switch model 63 8 3

Designing Selective and Non-Immunosuppressive Antifungal FK506 Analogs: Structures, Biophysics and Dynamics of Fungal and Human Calcineurin-Inhibitor Complexes 63 8 3

A second hybrid-binding domain modulates the activity of Drosophila ribonuclease H1 63 8 3

Unexpected Specificity within Dynamic Transcriptional Protein-Protein Complexes 149 63 8 3

Identification and Characterization of a B-Raf Kinase Alpha Helix Critical for the Activity of MEK Kinase in MAPK Signaling 102 63 3

Molecular determinants of MED1 interaction with the DNA bound VDR-RXR heterodimer 63 8 3

Updates on enzymatic and structural properties of human glutamine: fructose-6-phosphate amidotransferase 2 (hGFAT2) 178 63 8

Cryo-EM structures of human TRPC5 reveal interaction of a xanthine-based TRPC1/4/5 inhibitor with a conserved lipid binding site. 51 8 3

The evolution of human SIRT1 for multi-specificity is enabled by active-site adaptation 63 8

The 3.2A resolution structure of human mTORC2 51 8 3

An acidic residue buried in the dimer interface of isocitrate dehydrogenase 1 (IDH1) helps regulate catalysis and pH sensitivity 63 8 3

PDIP38 is a novel adaptor-like modulator of the mitochondrial AAA+ protease CLPXP 63 8 3

The flexibility of ACE2 in the context of SARS-CoV-2 infection 36 1

Insulin-Induced Conformational Changes in the Full-Length Insulin Receptor: Structural Insights Gained from Molecular Modeling Analyses 91 8

Structural influence of the conserved Hsp40 HPD tripeptide on Hsp70 chaperone function 63 8

Structural characterization of the essential cell division protein FtsE and its interaction with FtsX in Streptococcus pneumoniae 63 8 3

Structural insights into the insecticidal Vip3A toxin of Bacillus thuringiensis 63 8

Crystal structure of SARS-CoV-2 nucleocapsid protein RNA binding domain reveals potential unique drug targeting sites 1

Peptide recognition and dephosphorylation by the vaccinia VH1 phosphatase 63 8 3

Allosteric regulation of lysosomal enzyme recognition by the cation-independent mannose 6-phosphate receptor 63 8 3

Crosslinking-guided geometry of a complete CXC receptor-chemokine complex and the basis of chemokine subfamily selectivity 63 8

Structural basis of substrate recognition and catalysis by fucosyltransferase 8 63 8

A highly diverged ancient interface plays a key role in the origin and evolution of Methionine AdenosylTransferase superfamily 40 8 5

Dimerization mechanism and structural features of human LI-cadherin 63 8 3

Identification and Mechanistic Characterization of a Novel Peptide Inhibitor of Glycogen Synthase Kinase (GSK3) Derived from the Disrupted in Schizophrenia 1 (DISC1) Protein 63 8 3

Ubiquitin Substrates Dramatically Increase Ataxin3 Deubiquitinating Activity: Allosteric crosstalk connects three distinct sites 63 8 3

Comparative analysis of CPI-motif regulation of biochemical functions of actin capping protein 63 8

Targeting Allostery in the Dynein Motor Domain with Small Molecule Inhibitors 63 8 3

Structural Mechanism Underlying Ligand Binding and Activation of PPARγ 91 63 8 3

N-terminus of the third PDZ Domain of PSD-95 Orchestrates Allosteric Communication for Selective Ligand Binding 91 63 8

Molecular determinants for α-tubulin methylation by SETD2 68 63 8 3

Protein dynamics enables phosphorylation of buried residues in Cdk2/Cyclin A-bound p27 149 91 8

Biophysical characterization of the ETV6 PNT domain polymerization interfaces 63 8 3

Crystal structure of the human oxytocin receptor 63 8

Insights into actin polymerization and nucleation using a coarse grained model 111 51 8

Structural analysis of the SARS-CoV-2 methyltransferase complex involved in coronaviral RNA cap creation 44 1