Crystallography, X-Ray

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  Subject Areas on Research

  • 131I-labeled Anti-HER2 Camelid sdAb as a Theranostic Tool in Cancer Treatment. 
  • 2.2 Å resolution cryo-EM structure of β-galactosidase in complex with a cell-permeant inhibitor. 
  • 3-Aminopyrrolidinone farnesyltransferase inhibitors: design of macrocyclic compounds with improved pharmacokinetics and excellent cell potency. 
  • A Therapeutic Antibody for Cancer, Derived from Single Human B Cells. 
  • A bipartite interaction between Hsp70 and CHIP regulates ubiquitination of chaperoned client proteins. 
  • A crystal structure of a dimer of the antibiotic ramoplanin illustrates membrane positioning and a potential Lipid II docking interface. 
  • A designed glycoprotein analogue of Gc-MAF exhibits native-like phagocytic activity. 
  • A kinesin motor in a force-producing conformation. 
  • A methylation-dependent electrostatic switch controls DNA repair and transcriptional activation by E. coli ada. 
  • A multidisciplinary approach to probing enthalpy-entropy compensation and the interfacial mobility model. 
  • A new generation of crystallographic validation tools for the protein data bank. 
  • A pH-gated conformational switch regulates the phosphatase activity of bifunctional HisKA-family histidine kinases. 
  • A photolabile ligand for light-activated release of caged copper. 
  • A pro-chelator triggered by hydrogen peroxide inhibits iron-promoted hydroxyl radical formation. 
  • A prochelator activated by hydrogen peroxide prevents metal-induced amyloid Beta aggregation. 
  • A series of new organic-inorganic molybdenum arsenate complexes based on [(ZnO6)(As3O3)2Mo6O18]4- and [HxAs2Mo6O26](6-x)- clusters as SBUs. 
  • A structural pathway for activation of the kinesin motor ATPase. 
  • A structural pathway for signaling in the E46Q mutant of photoactive yellow protein. 
  • A test of enhancing model accuracy in high-throughput crystallography. 
  • Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants. 
  • Activation-dependent conformational changes in {beta}-arrestin 2. 
  • Advances, interactions, and future developments in the CNS, Phenix, and Rosetta structural biology software systems. 
  • Affinity maturation in an HIV broadly neutralizing B-cell lineage through reorientation of variable domains. 
  • Affinity of (alpha-P-borano)-NTP analogs to rabbit muscle pyruvate kinase. 
  • All-atom contacts: a new approach to structure validation. 
  • Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation. 
  • Alternate states of proteins revealed by detailed energy landscape mapping. 
  • An unusual rearrangement product formed during production of mometasone furoate (Sch 32088). 
  • Analysis of experimental time-resolved crystallographic data by singular value decomposition. 
  • Anti-AIDS agents. 42. Synthesis and anti-HIV activity of disubstituted (3'R,4'R)-3',4'-di-O-(S)-camphanoyl-(+)-cis-khellactone analogues. 
  • Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation. 
  • Atomic Resolution Cryo-EM Structure of β-Galactosidase. 
  • Atomic structures of tubulin and FtsZ. 
  • Autofix for backward-fit sidechains: using MolProbity and real-space refinement to put misfits in their place. 
  • Automated identification of elemental ions in macromolecular crystal structures. 
  • Away from the edge II: in-house Se-SAS phasing with chromium radiation. 
  • Bacterially expressed HIV-1 gp120 outer-domain fragment immunogens with improved stability and affinity for CD4-binding site neutralizing antibodies. 
  • Bardet-Biedl syndrome-associated small GTPase ARL6 (BBS3) functions at or near the ciliary gate and modulates Wnt signaling. 
  • Biophysical highlights from 54 years of macromolecular crystallography. 
  • Boosting of HIV envelope CD4 binding site antibodies with long variable heavy third complementarity determining region in the randomized double blind RV305 HIV-1 vaccine trial. 
  • Boranophosphate nucleic acids--a versatile DNA backbone. 
  • Both heptad repeats of human respiratory syncytial virus fusion protein are potent inhibitors of viral fusion. 
  • Breaking Cryo-EM Resolution Barriers to Facilitate Drug Discovery. 
  • BtubA-BtubB heterodimer is an essential intermediate in protofilament assembly. 
  • Caged protein prenyltransferase substrates: tools for understanding protein prenylation. 
  • Cell biology: How to combat stress. 
  • Characterization and crystal structure of Escherichia coli KDPGal aldolase. 
  • Characterization of substrate phosphorylation and use of calmodulin mutants to address implications from the enzyme crystal structure of calmodulin-dependent protein kinase I. 
  • Characterization of the Adeno-Associated Virus 1 and 6 Sialic Acid Binding Site. 
  • Characterizing the protonation state of cytosine in transient G·C Hoogsteen base pairs in duplex DNA. 
  • Chasing acyl carrier protein through a catalytic cycle of lipid A production. 
  • Chemical synthesis of highly congested gp120 V1V2 N-glycopeptide antigens for potential HIV-1-directed vaccines. 
  • Chromophore conformation and the evolution of tertiary structural changes in photoactive yellow protein. 
  • Classification of crystallization outcomes using deep convolutional neural networks. 
  • Cloning and sequencing of V genes from anti-osteosarcoma monoclonal antibodies TP-1 and TP-3: location of lysine residues and implications for radiolabeling. 
  • Clustered charged amino acids of human adenosine deaminase comprise a functional epitope for binding the adenosine deaminase complexing protein CD26/dipeptidyl peptidase IV. 
  • Co-evolution of a broadly neutralizing HIV-1 antibody and founder virus. 
  • Cocrystal Structures of Antibody N60-i3 and Antibody JR4 in Complex with gp120 Define More Cluster A Epitopes Involved in Effective Antibody-Dependent Effector Function against HIV-1. 
  • Cocrystal structure of protein farnesyltransferase complexed with a farnesyl diphosphate substrate. 
  • Combination of aptamer and drug for reversible anticoagulation in cardiopulmonary bypass. 
  • Competition between monomeric and dimeric crystals in schematic models for globular proteins. 
  • Computation-guided backbone grafting of a discontinuous motif onto a protein scaffold. 
  • Computational Methods for RNA Structure Validation and Improvement. 
  • Computational design of high-affinity epitope scaffolds by backbone grafting of a linear epitope. 
  • Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor. 
  • Conformation-assisted inhibition of protein-tyrosine phosphatase-1B elicits inhibitor selectivity over T-cell protein-tyrosine phosphatase. 
  • Conformational changes in the photocycle of Anabaena sensory rhodopsin: absence of the Schiff base counterion protonation signal. 
  • Conformational plasticity of the coiled-coil domain of BmrR is required for bmr operator binding: the structure of unliganded BmrR. 
  • Conversion of carbazole carboxamide based reversible inhibitors of Bruton's tyrosine kinase (BTK) into potent, selective irreversible inhibitors in the carbazole, tetrahydrocarbazole, and a new 2,3-dimethylindole series. 
  • Conversion of protein farnesyltransferase to a geranylgeranyltransferase. 
  • Counterions influence reactivity of metal ions with cysteinyldopa model compounds. 
  • Cryo-EM Analysis of the Conformational Landscape of Human P-glycoprotein (ABCB1) During its Catalytic Cycle. 
  • Cryo-electron microscopy of biological samples. 
  • Crystal and molecular structures of ionophore-siderophore host-guest supramolecular assemblies relevant to molecular recognition. 
  • Crystal structure of DMSO reductase: redox-linked changes in molybdopterin coordination. 
  • Crystal structure of MraY, an essential membrane enzyme for bacterial cell wall synthesis. 
  • Crystal structure of Streptococcus pyogenes sortase A: implications for sortase mechanism. 
  • Crystal structure of a PP2A B56-BubR1 complex and its implications for PP2A substrate recruitment and localization. 
  • Crystal structure of a concentrative nucleoside transporter from Vibrio cholerae at 2.4 Å. 
  • Crystal structure of a non-neutralizing antibody to the HIV-1 gp41 membrane-proximal external region. 
  • Crystal structure of a photoactive yellow protein from a sensor histidine kinase: conformational variability and signal transduction. 
  • Crystal structure of a pol alpha family DNA polymerase from the hyperthermophilic archaeon Thermococcus sp. 9 degrees N-7. 
  • Crystal structure of a thermostable Bacillus DNA polymerase I large fragment at 2.1 A resolution. 
  • Crystal structure of activated CheY. Comparison with other activated receiver domains. 
  • Crystal structure of alkaline phosphatase from the Antarctic bacterium TAB5. 
  • Crystal structure of an RNA aptamer bound to thrombin. 
  • Crystal structure of an activated response regulator bound to its target. 
  • Crystal structure of farnesyl protein transferase complexed with a CaaX peptide and farnesyl diphosphate analogue. 
  • Crystal structure of molybdopterin synthase and its evolutionary relationship to ubiquitin activation. 
  • Crystal structure of protein farnesyltransferase at 2.25 angstrom resolution. 
  • Crystal structure of the MOP flippase MurJ in an inward-facing conformation. 
  • Crystal structure of the lactose operon repressor and its complexes with DNA and inducer. 
  • Crystal structure of the phage T4 recombinase UvsX and its functional interaction with the T4 SF2 helicase UvsW. 
  • Crystal structure of the serine protease domain of Sesbania mosaic virus polyprotein and mutational analysis of residues forming the S1-binding pocket. 
  • Crystal structure of the ternary complex of a NaV C-terminal domain, a fibroblast growth factor homologous factor, and calmodulin. 
  • Crystal structure of the transcription activator BmrR bound to DNA and a drug. 
  • Crystal structure, conformational fixation and entry-related interactions of mature ligand-free HIV-1 Env. 
  • Crystal structures of SarA, a pleiotropic regulator of virulence genes in S. aureus. 
  • Crystal structures of Toxoplasma gondii adenosine kinase reveal a novel catalytic mechanism and prodrug binding. 
  • Crystal structures of Toxoplasma gondii adenosine kinase reveal a novel catalytic mechanism and prodrug binding. 
  • Crystal structures of Toxoplasma gondii uracil phosphoribosyltransferase reveal the atomic basis of pyrimidine discrimination and prodrug binding. 
  • Crystal structures of the Klenow fragment of DNA polymerase I complexed with deoxynucleoside triphosphate and pyrophosphate. 
  • Crystal structures of the active and alloxanthine-inhibited forms of xanthine dehydrogenase from Rhodobacter capsulatus. 
  • Crystal structures of the anticancer clinical candidates R115777 (Tipifarnib) and BMS-214662 complexed with protein farnesyltransferase suggest a mechanism of FTI selectivity. 
  • Crystal structures of the fungal pathogen Aspergillus fumigatus protein farnesyltransferase complexed with substrates and inhibitors reveal features for antifungal drug design. 
  • Crystal structures of the membrane-binding C2 domain of human coagulation factor V. 
  • Crystallization and preliminary X-ray analysis of the ATPase domain of the σ(54)-dependent transcription activator NtrC1 from Aquifex aeolicus bound to the ATP analog ADP-BeFx. 
  • Crystallization and preliminary X-ray crystallographic investigations on several thermostable forms of a Bacillus subtilis lipase. 
  • Crystallization and preliminary X-ray diffraction studies on the DNA-binding domain of the multidrug transporter activation protein (MtaN) from Bacillus subtilis. 
  • Crystallization and preliminary diffraction analysis of a hyperthermostable DNA polymerase from a Thermococcus archaeon. 
  • Crystallization and preliminary x-ray studies of NADPH-cytochrome P450 reductase. 
  • Crystallization of a fragment of human fibronectin: introduction of methionine by site-directed mutagenesis to allow phasing via selenomethionine. 
  • Crystallization of succinylated concanavalin A bound to a synthetic bivalent ligand and preliminary structural analysis. 
  • Crystallization, preliminary X-ray analysis and biophysical characterization of HPr kinase/phosphatase of Mycoplasma pneumoniae. 
  • Crystallizing thinking about the beta2-adrenergic receptor. 
  • Crystallographic analysis of CaaX prenyltransferases complexed with substrates defines rules of protein substrate selectivity. 
  • Crystallographic analysis of oxygenated and deoxygenated states of arthropod hemocyanin shows unusual differences. 
  • Crystallographic analysis reveals that anticancer clinical candidate L-778,123 inhibits protein farnesyltransferase and geranylgeranyltransferase-I by different binding modes. 
  • Crystallographic model validation: from diagnosis to healing. 
  • Design of a ruthenium-labeled cytochrome c derivative to study electron transfer with the cytochrome bc1 complex. 
  • Design, synthesis and discovery of picomolar selective α4β2 nicotinic acetylcholine receptor ligands. 
  • Determining absolute configuration in flexible molecules: a case study. 
  • Developmental Pathway of the MPER-Directed HIV-1-Neutralizing Antibody 10E8. 
  • Direct evidence for methyl group coordination by carbon-oxygen hydrogen bonds in the lysine methyltransferase SET7/9. 
  • Directed evolution of a new catalytic site in 2-keto-3-deoxy-6-phosphogluconate aldolase from Escherichia coli. 
  • Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor. 
  • Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers. 
  • Disulfide bond requirements for active Wnt ligands. 
  • Doing molecular biophysics: finding, naming, and picturing signal within complexity. 
  • Drug design from the cryptic inhibitor envelope. 
  • Dual protein farnesyltransferase-geranylgeranyltransferase-I inhibitors as potential cancer chemotherapeutic agents. 
  • Dynamics of backbone conformational heterogeneity in Bacillus subtilis ribonuclease P protein. 
  • Effect of famoxadone on photoinduced electron transfer between the iron-sulfur center and cytochrome c1 in the cytochrome bc1 complex. 
  • Electron tomography of cryofixed, isometrically contracting insect flight muscle reveals novel actin-myosin interactions. 
  • Electronic structure of a paramagnetic {MNO}6 complex: MnNO 5,5-tropocoronand. 
  • Enhanced protein flexibility caused by a destabilizing amino acid replacement in BPTI. 
  • Error-prone replication of oxidatively damaged DNA by a high-fidelity DNA polymerase. 
  • Essential role of an active-site guanine in glmS ribozyme catalysis. 
  • Evaluating the quality of NMR structures by local density of protons. 
  • Expression, purification, crystallization and preliminary X-ray analysis of human argininosuccinic acid lyase. 
  • Flipping of the ribosomal A-site adenines provides a basis for tRNA selection. 
  • Focused evolution of HIV-1 neutralizing antibodies revealed by structures and deep sequencing. 
  • From chain to network: design and analysis of novel organic-inorganic assemblies from organically functionalized zinc-substituted polyoxovanadates and zinc organoamine subunits. 
  • From crystal structure to clinic: highlights of the Tenth International Parvovirus Workshop. 
  • FtsZ filament capping by MciZ, a developmental regulator of bacterial division. 
  • Functional consequences of truncating amino acid side chains located at a calmodulin-peptide interface. 
  • Fusion peptide of HIV-1 as a site of vulnerability to neutralizing antibody. 
  • Generation, characterization and crystallization of a highly active and stable cytochrome bc1 complex mutant from Rhodobacter sphaeroides. 
  • Gibberellin-induced DELLA recognition by the gibberellin receptor GID1. 
  • Glutamate receptor desensitization is mediated by changes in quaternary structure of the ligand binding domain. 
  • Heavy chain-only IgG2b llama antibody effects near-pan HIV-1 neutralization by recognizing a CD4-induced epitope that includes elements of coreceptor- and CD4-binding sites. 
  • Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding. 
  • High-affinity inhibitors of dihydrofolate reductase: antimicrobial and anticancer activities of 7,8-dialkyl-1,3-diaminopyrrolo[3,2-f]quinazolines with small molecular size. 
  • HipBA-promoter structures reveal the basis of heritable multidrug tolerance. 
  • How an enzyme binds the C1 carrier tetrahydromethanopterin. Structure of the tetrahydromethanopterin-dependent formaldehyde-activating enzyme (Fae) from Methylobacterium extorquens AM1. 
  • How can a single second sphere amino acid substitution cause reduction midpoint potential changes of hundreds of millivolts? 
  • IMDA/aldol strategy for transforming carbohydrates into functionalized trans-decalins. 
  • Identification of a cyclic nucleotide as a cryptic intermediate in molybdenum cofactor biosynthesis. 
  • Identification of a potent and selective non-basic cathepsin K inhibitor. 
  • Identification of a residue critical for maintaining the functional conformation of BPTI. 
  • In vitro and in vivo evaluation of dihydropyrimidinone C-5 amides as potent and selective alpha(1A) receptor antagonists for the treatment of benign prostatic hyperplasia. 
  • Insights into BAY 60-2770 activation and S-nitrosylation-dependent desensitization of soluble guanylyl cyclase via crystal structures of homologous nostoc H-NOX domain complexes. 
  • Insights into the molecular inactivation mechanism of human activated thrombin-activatable fibrinolysis inhibitor. 
  • Interplay of catalysis, fidelity, threading, and processivity in the exo- and endonucleolytic reactions of human exonuclease I. 
  • Ion channels: an open and shut case. 
  • K channel gating by an affinity-switching selectivity filter. 
  • Keeping G proteins at bay: a complex between G protein-coupled receptor kinase 2 and Gbetagamma. 
  • Large conformational changes in a kinesin motor catalyzed by interaction with microtubules. 
  • Ligand-induced conformational changes in a thermophilic ribose-binding protein. 
  • Light uncages a copper complex to induce nonapoptotic cell death. 
  • Localization and structure of the ankyrin-binding site on beta2-spectrin. 
  • Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase. 
  • Mechanism of intracellular allosteric β2AR antagonist revealed by X-ray crystal structure. 
  • Mechanism of ubiquitin activation revealed by the structure of a bacterial MoeB-MoaD complex. 
  • Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight. 
  • Mechanistic characterization of the tetraacyldisaccharide-1-phosphate 4'-kinase LpxK involved in lipid A biosynthesis. 
  • Mechanistic studies of the cycloisomerization of dimethyl diallylmalonate catalyzed by a cationic palladium phenanthroline complex. 
  • Methodologies for the characterization, identification and quantification of S-nitrosylated proteins. 
  • Minimal determinants for binding activated G alpha from the structure of a G alpha(i1)-peptide dimer. 
  • Model validation: local diagnosis, correction and when to quit. 
  • Modulation of calmodulin plasticity in molecular recognition on the basis of x-ray structures. 
  • Modulation of human nuclear receptor LRH-1 activity by phospholipids and SHP. 
  • MolProbity: all-atom structure validation for macromolecular crystallography. 
  • Molecular mechanism by which the nucleoid occlusion factor, SlmA, keeps cytokinesis in check. 
  • Multidonor analysis reveals structural elements, genetic determinants, and maturation pathway for HIV-1 neutralization by VRC01-class antibodies. 
  • Multiscale conformational heterogeneity in staphylococcal protein a: possible determinant of functional plasticity. 
  • Mutagenesis studies of substrate recognition and catalysis in the sortase A transpeptidase from Staphylococcus aureus. 
  • Myosin head configuration in relaxed insect flight muscle: x-ray modeled resting cross-bridges in a pre-powerstroke state are poised for actin binding. 
  • Myosin-actin motors: the partnership goes atomic. 
  • Neck-motor interactions trigger rotation of the kinesin stalk. 
  • New insights into Hoogsteen base pairs in DNA duplexes from a structure-based survey. 
  • New insights into the fundamental role of topological constraints as a determinant of two-way junction conformation. 
  • New tools and data for improving structures, using all-atom contacts. 
  • Nitric-oxide synthase forms N-NO-pterin and S-NO-cys: implications for activity, allostery, and regulation. 
  • Novel adamantyl cannabinoids as CB1 receptor probes. 
  • Novel disulfide engineering in human carbonic anhydrase II using the PAIRWISE side-chain geometry database. 
  • Novel tricyclic inhibitors of IkappaB kinase. 
  • Optimization of the Solubility of HIV-1-Neutralizing Antibody 10E8 through Somatic Variation and Structure-Based Design. 
  • Oxalate deposition on asbestos bodies. 
  • PHENIX: a comprehensive Python-based system for macromolecular structure solution. 
  • Phenylalanine 30 plays an important role in receptor binding of verotoxin-1. 
  • Preconfiguration of the antigen-binding site during affinity maturation of a broadly neutralizing influenza virus antibody. 
  • Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products. 
  • Prochelators triggered by hydrogen peroxide provide hexadentate iron coordination to impede oxidative stress. 
  • Protein imperfections: separating intrinsic from extrinsic variation of torsion angles. 
  • Protein kinetics: structures of intermediates and reaction mechanism from time-resolved x-ray data. 
  • Protein serine/threonine phosphatases: life, death, and sleeping. 
  • Protein-Protein Docking Benchmark 2.0: an update. 
  • Purification, crystallization and preliminary X-ray diffraction analysis of the human mismatch repair protein MutSβ. 
  • Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases. 
  • Quantification of the Impact of the HIV-1-Glycan Shield on Antibody Elicitation. 
  • RNA backbone is rotameric. 
  • RNA backbone rotamers--finding your way in seven dimensions. 
  • RNABC: forward kinematics to reduce all-atom steric clashes in RNA backbone. 
  • Radical Breakthroughs in Natural Product and Cofactor Biosynthesis. 
  • Rapid stereoselective access to key pumiliotoxin precursors from a common intermediate. 
  • Reaction path of protein farnesyltransferase at atomic resolution. 
  • Recent developments in enantioselective gold(I) catalysis. 
  • Recognition of U-rich RNA by Hfq from the Gram-positive pathogen Listeria monocytogenes. 
  • Refined solution structure of the LpxC-TU-514 complex and pKa analysis of an active site histidine: insights into the mechanism and inhibitor design. 
  • Requirement of helix P2.2 and nucleotide G1 for positioning the cleavage site and cofactor of the glmS ribozyme. 
  • Reverse actin sliding triggers strong myosin binding that moves tropomyosin. 
  • Rotation of the stalk/neck and one head in a new crystal structure of the kinesin motor protein, Ncd. 
  • Rotational isomers of N-alkylpyridylporphyrins and their metal complexes. HPLC separation, (1)H NMR and X-ray structural characterization, electrochemistry, and catalysis of O(2)(.-) disproportionation. 
  • S-nitrosylation-induced conformational change in blackfin tuna myoglobin. 
  • Segrosome structure revealed by a complex of ParR with centromere DNA. 
  • Selectivity, cocrystal structures, and neuroprotective properties of leucettines, a family of protein kinase inhibitors derived from the marine sponge alkaloid leucettamine B. 
  • Sequence-specific B-DNA flexibility modulates Z-DNA formation. 
  • Signatures of protein-DNA recognition in free DNA binding sites. 
  • Single-particle cryo-EM structure of a voltage-activated potassium channel in lipid nanodiscs. 
  • Sliding clamp of the bacteriophage T4 polymerase has open and closed subunit interfaces in solution. 
  • Sliding clamp-DNA interactions are required for viability and contribute to DNA polymerase management in Escherichia coli. 
  • SlmA forms a higher-order structure on DNA that inhibits cytokinetic Z-ring formation over the nucleoid. 
  • Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177). 
  • Soluble guanylate cyclase is activated differently by excess NO and by YC-1: resonance Raman spectroscopic evidence. 
  • Staged induction of HIV-1 glycan-dependent broadly neutralizing antibodies. 
  • Statistical analysis of crystallization database links protein physico-chemical features with crystallization mechanisms. 
  • Stereoselective synthesis and osteogenic activity of subglutinols A and B. 
  • Structural adaptations that modulate monosaccharide, disaccharide, and trisaccharide specificities in periplasmic maltose-binding proteins. 
  • Structural analyses of Ca²⁺/CaM interaction with NaV channel C-termini reveal mechanisms of calcium-dependent regulation. 
  • Structural analysis of a periplasmic binding protein in the tripartite ATP-independent transporter family reveals a tetrameric assembly that may have a role in ligand transport. 
  • Structural analysis of semi-specific oligosaccharide recognition by a cellulose-binding protein of thermotoga maritima reveals adaptations for functional diversification of the oligopeptide periplasmic binding protein fold. 
  • Structural analysis of the unmutated ancestor of the HIV-1 envelope V2 region antibody CH58 isolated from an RV144 vaccine efficacy trial vaccinee. 
  • Structural and Dynamic Basis for Low-Affinity, High-Selectivity Binding of L-Glutamine by the Glutamine Riboswitch. 
  • Structural and Functional Analyses Reveal Insights into the Molecular Properties of the Escherichia coli Z Ring Stabilizing Protein, ZapC. 
  • Structural and Functional Analysis of the GADD34:PP1 eIF2α Phosphatase. 
  • Structural and functional consequences of coenzyme binding to the inactive asian variant of mitochondrial aldehyde dehydrogenase: roles of residues 475 and 487. 
  • Structural and thermodynamic characterization of a cytoplasmic dynein light chain-intermediate chain complex. 
  • Structural basis for HIV-1 neutralization by a gp41 fusion intermediate-directed antibody. 
  • Structural basis for binding and selectivity of antimalarial and anticancer ethylenediamine inhibitors to protein farnesyltransferase. 
  • Structural basis for diverse N-glycan recognition by HIV-1-neutralizing V1-V2-directed antibody PG16. 
  • Structural basis for highly effective HIV-1 neutralization by CD4-mimetic miniproteins revealed by 1.5 Å cocrystal structure of gp120 and M48U1. 
  • Structural basis for the differential regulation of DNA by the methionine repressor MetJ. 
  • Structural basis for the remarkable stability of Bacillus subtilis lipase (Lip A) at low pH. 
  • Structural basis for the root effect in haemoglobin. 
  • Structural basis of Rev1-mediated assembly of a quaternary vertebrate translesion polymerase complex consisting of Rev1, heterodimeric polymerase (Pol) ζ, and Pol κ. 
  • Structural basis of diverse membrane target recognitions by ankyrins. 
  • Structural basis of lipid binding for the membrane-embedded tetraacyldisaccharide-1-phosphate 4'-kinase LpxK. 
  • Structural basis of multifunctional bovine mitochondrial cytochrome bc1 complex. 
  • Structural basis of nucleoside and nucleoside drug selectivity by concentrative nucleoside transporters. 
  • Structural basis of pilus subunit recognition by the PapD chaperone. 
  • Structural basis of selection and thermostability of laboratory evolved Bacillus subtilis lipase. 
  • Structural basis of the promiscuous inhibitor susceptibility of Escherichia coli LpxC. 
  • Structural characterization of the late competence protein ComFB from Bacillus subtilis. 
  • Structural definition of an antibody-dependent cellular cytotoxicity response implicated in reduced risk for HIV-1 infection. 
  • Structural evidence for the rare tautomer hypothesis of spontaneous mutagenesis. 
  • Structural factors that determine selectivity of a high fidelity DNA polymerase for deoxy-, dideoxy-, and ribonucleotides. 
  • Structural genomics of Pyrococcus furiosus: X-ray crystallography reveals 3D domain swapping in rubrerythrin. 
  • Structural insights into inhibition of lipid I production in bacterial cell wall synthesis. 
  • Structural interconversions modulate activity of Escherichia coli ribonucleotide reductase. 
  • Structural mechanism of ATP-induced polymerization of the partition factor ParF: implications for DNA segregation. 
  • Structural mechanism of the simultaneous binding of two drugs to a multidrug-binding protein. 
  • Structural mechanisms of QacR induction and multidrug recognition. 
  • Structural plasticity and Mg2+ binding properties of RNase P P4 from combined analysis of NMR residual dipolar couplings and motionally decoupled spin relaxation. 
  • Structural reorganization and preorganization in enzyme active sites: comparisons of experimental and theoretically ideal active site geometries in the multistep serine esterase reaction cycle. 
  • Structural studies and protein engineering of inositol phosphate multikinase. 
  • Structural studies of binding site tryptophan mutants in the high-affinity streptavidin-biotin complex. 
  • Structure and functional properties of the Bacillus subtilis transcriptional repressor Rex. 
  • Structure and immune recognition of trimeric pre-fusion HIV-1 Env. 
  • Structure based design of a series of potent and selective non peptidic PTP-1B inhibitors. 
  • Structure determination of selenomethionyl S-adenosylhomocysteine hydrolase using data at a single wavelength. 
  • Structure of HIV-1 gp120 V1/V2 domain with broadly neutralizing antibody PG9. 
  • Structure of a trimeric bacterial microcompartment shell protein, EtuB, associated with ethanol utilization in Clostridium kluyveri. 
  • Structure of active β-arrestin-1 bound to a G-protein-coupled receptor phosphopeptide. 
  • Structure of an OhrR-ohrA operator complex reveals the DNA binding mechanism of the MarR family. 
  • Structure of protein geranylgeranyltransferase-I from the human pathogen Candida albicans complexed with a lipid substrate. 
  • Structure of the F-spondin domain of mindin, an integrin ligand and pattern recognition molecule. 
  • Structure of the N-terminal domain of GRP94. Basis for ligand specificity and regulation. 
  • Structure of the Z Ring-associated Protein, ZapD, Bound to the C-terminal Domain of the Tubulin-like Protein, FtsZ, Suggests Mechanism of Z Ring Stabilization through FtsZ Cross-linking. 
  • Structure of the endonuclease domain of MutL: unlicensed to cut. 
  • Structure of the essential Haemophilus influenzae UDP-diacylglucosamine pyrophosphohydrolase LpxH in lipid A biosynthesis. 
  • Structure of the gating domain of a Ca2+-activated K+ channel complexed with Ca2+/calmodulin. 
  • Structure of the hypothetical protein PF0899 from Pyrococcus furiosus at 1.85 A resolution. 
  • Structure of the outer membrane translocator domain of the Haemophilus influenzae Hia trimeric autotransporter. 
  • Structure of β-galactosidase at 3.2-Å resolution obtained by cryo-electron microscopy. 
  • Structure-based Design of Cyclically Permuted HIV-1 gp120 Trimers That Elicit Neutralizing Antibodies. 
  • Structure-based design and synthesis of potent, ethylenediamine-based, mammalian farnesyltransferase inhibitors as anticancer agents. 
  • Structure-based design of robust glucose biosensors using a Thermotoga maritima periplasmic glucose-binding protein. 
  • Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma. 
  • Structures of BmrR-drug complexes reveal a rigid multidrug binding pocket and transcription activation through tyrosine expulsion. 
  • Structures of Cryptococcus neoformans protein farnesyltransferase reveal strategies for developing inhibitors that target fungal pathogens. 
  • Structures of HIV-1 Env V1V2 with broadly neutralizing antibodies reveal commonalities that enable vaccine design. 
  • Structures of HSF2 reveal mechanisms for differential regulation of human heat-shock factors. 
  • Structures of ParB bound to DNA reveal mechanism of partition complex formation. 
  • Structures of the CCR5 N terminus and of a tyrosine-sulfated antibody with HIV-1 gp120 and CD4. 
  • Structures of the activator of K. pneumonia biofilm formation, MrkH, indicates PilZ domains involved in c-di-GMP and DNA binding. 
  • Structures of the bacterial ribosome in classical and hybrid states of tRNA binding. 
  • Structures of the pleiotropic translational regulator Hfq and an Hfq-RNA complex: a bacterial Sm-like protein. 
  • Structures of three polycystic kidney disease-like domains from Clostridium histolyticum collagenases ColG and ColH. 
  • Studying and polishing the PDB's macromolecules. 
  • Sulfite reductase structure at 1.6 A: evolution and catalysis for reduction of inorganic anions. 
  • Suppression of conformational heterogeneity at a protein-protein interface. 
  • Syntheses, X-ray crystal structures, and solution behavior of monomeric, cationic, two-coordinate gold(I) pi-alkene complexes. 
  • Synthesis of new 2'-deoxy-2'-fluoro-4'-azido nucleoside analogues as potent anti-HIV agents. 
  • Takinib, a Selective TAK1 Inhibitor, Broadens the Therapeutic Efficacy of TNF-α Inhibition for Cancer and Autoimmune Disease. 
  • Temperature-sensitive mutants of the EcoRI endonuclease. 
  • Tetrameric c-di-GMP mediates effective transcription factor dimerization to control Streptomyces development. 
  • The 1.2 A structure of the human sulfite oxidase cytochrome b(5) domain. 
  • The 2.1 A structure of Aerococcus viridans L-lactate oxidase (LOX). 
  • The Closing Mechanism of DNA Polymerase I at Atomic Resolution. 
  • The Lipid Kinase PI5P4Kβ Is an Intracellular GTP Sensor for Metabolism and Tumorigenesis. 
  • The Phenix software for automated determination of macromolecular structures. 
  • The Streptomyces master regulator BldD binds c-di-GMP sequentially to create a functional BldD2-(c-di-GMP)4 complex. 
  • The T4 phage SF1B helicase Dda is structurally optimized to perform DNA strand separation. 
  • The activation domain of the MotA transcription factor from bacteriophage T4. 
  • The backbone structure of the thermophilic Thermoanaerobacter tengcongensis ribose binding protein is essentially identical to its mesophilic E. coli homolog. 
  • The backrub motion: how protein backbone shrugs when a sidechain dances. 
  • The basis for K-Ras4B binding specificity to protein farnesyltransferase revealed by 2 A resolution ternary complex structures. 
  • The catalytic region and PEST domain of PTPN18 distinctly regulate the HER2 phosphorylation and ubiquitination barcodes. 
  • The crystal structure and mutational analysis of a novel RNA-binding domain found in the human Tap nuclear mRNA export factor. 
  • The crystal structure of Escherichia coli MoeA and its relationship to the multifunctional protein gephyrin. 
  • The crystal structure of a thermophilic glucose binding protein reveals adaptations that interconvert mono and di-saccharide binding sites. 
  • The crystal structure of human protein farnesyltransferase reveals the basis for inhibition by CaaX tetrapeptides and their mimetics. 
  • The crystal structure of the Escherichia coli MobA protein provides insight into molybdopterin guanine dinucleotide biosynthesis. 
  • The crystal structure of the TetR family transcriptional repressor SimR bound to DNA and the role of a flexible N-terminal extension in minor groove binding. 
  • The crystal structure of the catalytic domain of a eukaryotic guanylate cyclase. 
  • The high-throughput protein-to-structure pipeline at SECSG. 
  • The human ACC2 CT-domain C-terminus is required for full functionality and has a novel twist. 
  • The mechanism of discrimination between oxidized and reduced coenzyme in the aldehyde dehydrogenase domain of Aldh1l1. 
  • The mechanism of the translocation step in DNA replication by DNA polymerase I: a computer simulation analysis. 
  • The performance of ZDOCK and ZRANK in rounds 6-11 of CAPRI. 
  • The role of tyrosine 343 in substrate binding and catalysis by human sulfite oxidase. 
  • The significance of degenerate processes to enantioselective olefin metathesis reactions promoted by stereogenic-at-Mo complexes. 
  • The structural basis for the mutagenicity of O(6)-methyl-guanine lesions. 
  • The structural basis for the selectivity of benzotriazole inhibitors of PTP1B. 
  • The structural basis of repertoire shift in an immune response to phosphocholine. 
  • The structural mechanism for transcription activation by MerR family member multidrug transporter activation, N terminus. 
  • The structure of a calmodulin mutant with a deletion in the central helix: implications for molecular recognition and protein binding. 
  • The structure of formylmethanofuran: tetrahydromethanopterin formyltransferase in complex with its coenzymes. 
  • The structure of irisin reveals a novel intersubunit β-sheet fibronectin type III (FNIII) dimer: implications for receptor activation. 
  • The structure of the Haemophilus influenzae HMW1 pro-piece reveals a structural domain essential for bacterial two-partner secretion. 
  • Thiopyranol[2,3,4-c,d]indoles as inhibitors of 5-lipoxygenase, 5-lipoxygenase-activating protein, and leukotriene C4 synthase. 
  • Three-dimensional structure of nucleotide-bearing crossbridges in situ: oblique section reconstruction of insect flight muscle in AMPPNP at 23 degrees C. 
  • Three-dimensional structures of soluble CD4-bound states of trimeric simian immunodeficiency virus envelope glycoproteins determined by using cryo-electron tomography. 
  • Tomographic three-dimensional reconstruction of insect flight muscle partially relaxed by AMPPNP and ethylene glycol. 
  • Toward the development of prochelators as fluorescent probes of copper-mediated oxidative stress. 
  • Towards structural genomics of RNA: rapid NMR resonance assignment and simultaneous RNA tertiary structure determination using residual dipolar couplings. 
  • Two crystal polymorphs of a flavonoid from Melicope ellyrana. 
  • Two extended structures constructed from sandwich-type polyoxometalates functionalized by organic amines. 
  • Two-dimensional crystallization and projection structure of KcsA potassium channel. 
  • Tyrosine Kinase 2-mediated Signal Transduction in T Lymphocytes Is Blocked by Pharmacological Stabilization of Its Pseudokinase Domain. 
  • Ultrastructure and function of dimeric, soluble intercellular adhesion molecule-1 (ICAM-1). 
  • Uncoupling of nucleotide hydrolysis and polymerization in the ParA protein superfamily disrupts DNA segregation dynamics. 
  • Unusual Rel-like architecture in the DNA-binding domain of the transcription factor NFATc. 
  • Unusual Synergism of Transferrin and Citrate in the Regulation of Ti(IV) Speciation, Transport, and Toxicity. 
  • Use of knowledge-based restraints in phenix.refine to improve macromolecular refinement at low resolution. 
  • Using Cryo-EM to Map Small Ligands on Dynamic Metabolic Enzymes: Studies with Glutamate Dehydrogenase. 
  • Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal. 
  • Visualizing and quantifying molecular goodness-of-fit: small-probe contact dots with explicit hydrogen atoms. 
  • Visualizing multistep elevator-like transitions of a nucleoside transporter. 
  • Water-Mediated Carbon-Oxygen Hydrogen Bonding Facilitates S-Adenosylmethionine Recognition in the Reactivation Domain of Cobalamin-Dependent Methionine Synthase. 
  • X-ray analysis reveals conformational adaptation of the linker in functional calmodulin mutants. 
  • X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase. 
  • X-ray crystal structure of the yeast Kar3 motor domain complexed with Mg.ADP to 2.3 A resolution. 
  • X-ray crystallographic studies of streptavidin mutants binding to biotin. 
  • X-ray structures of the high-affinity copper transporter Ctr1. 
  • cis-Proline-mediated Ser(P)5 dephosphorylation by the RNA polymerase II C-terminal domain phosphatase Ssu72. 
• 

  Keywords of People

  • Erickson, Harold Paul, James B. Duke Professor of Cell Biology, Biomedical Engineering
  • Kelsoe, Garnett H., James B. Duke Professor of Immunology, Immunology
  • Luftig, Micah Alan, Associate Professor of Molecular Genetics and Microbiology, Immunology
  • Pitt, Geoffrey Stuart, Adjunct Professor in the Department of Medicine, Medicine, Cardiology
  • Richardson, David C., Professor of Biochemistry, Duke Cancer Institute