Electronic Reprint Biological Crystallography Electronic Ligand Builder and Optimization Workbench (elbow ): a Tool for Ligand Coordinate and Restraint Generation Biological Crystallography Electronic Ligand Builder and Optimization Workbench (elbow): a Tool for Ligand Coordinate and Restraint Gener

No abstract is available for this paper.

• Publication year

  year unknown

• Venue

  Unknown venue

• Publication date

  Unknown publication date

• Fields of study

  Not labeled

• Identifiers

  No identifiers available.

• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Numerical Optimization

  2018cited by this paper
• Thermal stabilization of the protozoan Entamoeba histolytica alcohol dehydrogenase by a single proline substitution

  2008cited by this paper
• Structure

  2004cited by this paper
• J. Mol. Struct. (Theochem)

  1996cited by this paper
• Grundzüge der Theorie ungesättigter und aromatischer Verbindungen

  1937cited by this paper

• Highly selective butyrylcholinesterase inhibitors related to Amaryllidaceae alkaloids - Design, synthesis, and biological evaluation.

  2023cites this paper
• Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses

  2023cites this paper
• Amantadine and Rimantadine Analogues—Single-Crystal Analysis and Anti-Coronaviral Activity

  2023cites this paper
• Bivalent molecular mimicry by ADP protects metal redox state and promotes coenzyme B12 repair

  2023cites this paper
• A specific G9a inhibitor unveils BGLT3 lncRNA as a universal mediator of chemically induced fetal globin gene expression

  2023cites this paper
• Conformational changes in the human Cx43/GJA1 gap junction channel visualized using cryo-EM

  2023cites this paper
• Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors

  2023cites this paper
• A single inactivating amino acid change in the SARS-CoV-2 NSP3 Mac1 domain attenuates viral replication in vivo

  2023cites this paper
• Crystal structural investigations of heme protein derivatives resulting from reactions of aryl- and alkylhydroxylamines with human hemoglobin.

  2023cites this paper
• Structural basis of the substrate recognition and inhibition mechanism of Plasmodium falciparum nucleoside transporter PfENT1

  2023cites this paper
• Ligand recognition mechanism of the human relaxin family peptide receptor 4 (RXFP4)

  2023cites this paper
• Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors

  2023cites this paper
• A Systematic Approach to the Discovery of Protein–Protein Interaction Stabilizers

  2023cites this paper
• Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site

  2023cites this paper
• Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies.

  2023cites this paper
• HIV-1 protease inhibitors with a P1 phosphonate modification maintain potency against drug-resistant variants by increased interactions with flap residues.

  2023cites this paper
• Crystal structure of [1,2,4] triazolo[4,3- b ]pyridazine derivatives as BRD4 bromodomain inhibitors and structure–activity relationship study

  2023cites this paper
• Structure of BTK kinase domain with the second-generation inhibitors acalabrutinib and tirabrutinib

  2023cites this paper
• Class A Sortases: Structures and Alternative Substrate Binding and Cleavage

  2023cites this paper
• MicroED structure of the human vasopressin 1B receptor

  2023cites this paper
• Structural insights into context-dependent inhibitory mechanisms of chloramphenicol in cells

  2023cites this paper
• Targeting Enterococcus faecalis HMG-CoA reductase with a non-statin inhibitor

  2023cites this paper
• The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function

  2023cites this paper
• Does the presence of ground state complex between a PR-10 protein and a sensitizer affect the mechanism of sensitized photo-oxidation?

  2023cites this paper
• 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases

  2023cites this paper
• Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.

  2023cites this paper
• Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.

  2023cites this paper
• Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold.

  2023cites this paper
• Diversity in the ligand binding pocket of HapR attributes to its uniqueness towards several inhibitors with respect to other homologues - A structural and molecular perspective.

  2023cites this paper
• Small molecule inhibitors of 15-PGDH exploit a physiologic induced-fit closing system

  2023cites this paper
• Cytochrome P450-catalyzed oxidation of halogen-containing substrates.

  2023cites this paper
• Structural basis of the inhibition of cystathionine γ‐lyase from Toxoplasma gondii by propargylglycine and cysteine

  2023cites this paper
• A single inactivating amino acid change in the SARS-CoV-2 NSP3 Mac1 domain attenuates viral replication and pathogenesis in vivo

  2023cites this paper
• EMC chaperone–Ca_V structure reveals an ion channel assembly intermediate

  2023cites this paper
• Structural insight into the selective agonist ST1936 binding of serotonin receptor 5-HT6.

  2023cites this paper
• Human cytochrome P450 3A7 binding four copies of its native substrate dehydroepiandrosterone 3-sulfate

  2023cites this paper
• Oxidative rearrangement of tryptophan to indole nitrile by a single diiron enzyme

  2023cites this paper
• Cannabidiol acts as molecular switch in innate immune cells to promote the biosynthesis of inflammation-resolving lipid mediators.

  2023cites this paper
• Structural characterization on a β-agarase Aga86A_Wa from Wenyingzhuangia aestuarii reveals the prevalent methyl-galactose accommodation capacity of GH86 enzymes at subsite -1.

  2023cites this paper
• Pyridine-containing substrate analogs are restricted from accessing the human cytochrome P450 8B1 active site by tryptophan 281

  2023cites this paper
• Structure of the Oxygen, Pyridoxal Phosphate-Dependent Capuramycin Biosynthetic Protein Cap15.

  2023cites this paper
• Structures of SARS-CoV-2 N7-methyltransferase with DOT1L and PRMT7 inhibitors provide a platform for new antivirals

  2023cites this paper
• Mechanism of agonist-induced activation of the human itch receptor MRGPRX1

  2023cites this paper
• Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase

  2023influential citation
• Structure of the complex between calmodulin and a functional construct of eukaryotic elongation factor 2 kinase bound to an ATP-competitive inhibitor

  2023cites this paper
• Biochemical and structural characterization of a robust and thermostable ascorbate recycling monodehydroascorbate reductase (MDHAR) from stress adapted pearl millet.

  2023cites this paper
• Structural basis of the activation of PPARγ by the plasticizer metabolites MEHP and MINCH.

  2023cites this paper
• Regulated assembly and neurosteroid modulation constrain GABAA receptor pharmacology in vivo

  2023cites this paper
• Crystal structure and ligandability of the 14-3-3/pyrin interface.

  2023cites this paper
• A broad specificity β-propeller enzyme from Rhodopseudomonas palustris that hydrolyzes many lactones including γ-valerolactone

  2022cites this paper
• Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.

  2022cites this paper
• Structural basis for CaVα2δ:gabapentin binding

  2022cites this paper
• Uptake mechanism of iron-phytosiderophore from the soil based on the structure of yellow stripe transporter

  2022cites this paper
• The structural basis of itch receptor MRGPRX1 activation

  2022cites this paper
• Structure of an endogenous mycobacterial MCE lipid transporter

  2022cites this paper
• Cryo-EM reveals an unprecedented binding site for NaV1.7 inhibitors enabling rational design of potent hybrid inhibitors

  2022cites this paper
• Dual Inhibitors of Main Protease (MPro) and Cathepsin L as Potent Antivirals against SARS-CoV2

  2022cites this paper
• Engineering a Conformationally Switchable Artificial Metalloprotein.

  2022cites this paper
• Small-molecule inhibition of the archetypal UbiB protein COQ8

  2022cites this paper
• EMC holdase:CaV1.2/CaVβ3 complex and CaV1.2 channel structures reveal CaV assembly and drug binding mechanisms

  2022cites this paper
• Molecular asymmetry of a photosynthetic supercomplex from green sulfur bacteria

  2022cites this paper
• Activation mechanism of the mouse cold-sensing TRPM8 channel by cooling agonist and PIP2

  2022cites this paper
• Discovery and structural characterization of chicoric acid as a SARS-CoV-2 nucleocapsid protein ligand and RNA binding disruptor

  2022cites this paper
• Architecture of chloroplast TOC–TIC translocon supercomplex

  2022cites this paper
• Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design

  2022cites this paper
• Redox-controlled reorganization and flavin strain within the ribonucleotide reductase R2b–NrdI complex monitored by serial femtosecond crystallography

  2022cites this paper
• Exploring the RNase A scaffold to combine catalytic and antimicrobial activities. Structural characterization of RNase 3/1 chimeras

  2022cites this paper
• Phosphonic acid-containing inhibitors of tyrosyl-DNA phosphodiesterase 1

  2022cites this paper
• AvmM catalyses macrocyclization through dehydration/Michael-type addition in alchivemycin A biosynthesis

  2022cites this paper
• The Crystal Structure of the Defense Conferring Rice Protein OsJAC1 Reveals a Carbohydrate Binding Site on the Dirigent-like Domain

  2022cites this paper
• Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain

  2022cites this paper
• Development of allosteric, selective cyclin-dependent kinase 2 (CDK2) inhibitors that are negatively cooperative with cyclin binding and show potential as contraceptive agents

  2022cites this paper
• Rhodopsin-bestrophin fusion proteins from unicellular algae form gigantic pentameric ion channels

  2022cites this paper
• Evidence for the Chemical Mechanism of RibB (3,4-Dihydroxy-2-butanone 4-phosphate Synthase) of Riboflavin Biosynthesis

  2022cites this paper
• The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature

  2022cites this paper
• Conformational changes in mitochondrial complex I of the thermophilic eukaryote Chaetomium thermophilum

  2022cites this paper
• Structures of oxysterol sensor EBI2/GPR183, a key regulator of the immune response.

  2022cites this paper
• Structural anatomy of Protein Kinase C C1 domain interactions with diacylglycerol and other agonists

  2022cites this paper
• Reaction hijacking of tyrosine tRNA synthetase as a whole-of-life-cycle antimalarial strategy

  2022cites this paper
• Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.

  2022cites this paper
• Inhibition mechanism of the chloride channel TMEM16A by the pore blocker 1PBC

  2022cites this paper
• The unconventional activation of the muscarinic acetylcholine receptor M4R by diverse ligands

  2022cites this paper
• Structural basis of ligand binding modes of human EAAT2

  2022cites this paper
• Crystal structure of a family VIII β‐lactamase fold hydrolase reveals the molecular mechanism for its broad substrate scope

  2022cites this paper
• Enzymatic formation of a prenyl β-carboline by a fungal indole prenyltransferase

  2022cites this paper
• Structures and mechanism of the plant PIN-FORMED auxin transporter

  2022cites this paper
• Membrane-anchored HDCR nanowires drive hydrogen-powered CO2 fixation

  2022cites this paper
• Catalytic potential of a fungal indole prenyltransferase toward β-carbolines, harmine and harman, and their prenylation effects on antibacterial activity.

  2022cites this paper
• The structure and characterization of human cytochrome P450 8B1 supports future drug design for nonalcoholic fatty liver disease and diabetes

  2022cites this paper
• Structural insights into inhibitory mechanism of human excitatory amino acid transporter EAAT2

  2022cites this paper
• Structures of Streptococcus pyogenes class A sortase in complex with substrate and product mimics provide key details of target recognition

  2022cites this paper
• High-resolution structures of the SARS-CoV-2 N7-methyltransferase inform therapeutic development

  2022cites this paper
• Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.

  2022cites this paper
• Targeting dual-specificity tyrosine phosphorylation-regulated kinase 2 with a highly selective inhibitor for the treatment of prostate cancer

  2022cites this paper
• A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II

  2022cites this paper
• Structural insights into TRPV2 activation by small molecules

  2022cites this paper
• Structural Studies Of Trpv5 Modulation

  2022influential citation
• Structural basis for HflXr-mediated antibiotic resistance in Listeria monocytogenes

  2022cites this paper
• Combinatorial and antagonistic effects of tubulin glutamylation and glycylation on katanin microtubule severing.

  2022cites this paper
• Structural basis of TRPV5 regulation by physiological and pathophysiological modulators

  2022cites this paper