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Exploration of multiple Sortase A protein conformations in virtual screening

https://doi.org/10.1038/srep20413

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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LINCS: A linear constraint solver for molecular simulations

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In vitro sortase a inhibitory and antimicrobial activity of flavonoids isolated from the roots of Sophora flavescens

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Therapeutic effect of (Z)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl) acrylonitrile (DMMA) against Staphylococcus aureus infection in a murine model

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Inhibition of the Staphylococcus aureus sortase transpeptidase SrtA by phosphinic peptidomimetics

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Probing of the cis-5-phenyl proline scaffold as a platform for the synthesis of mechanism-based inhibitors of the Staphylococcus aureus sortase SrtA isoform

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Discovery and structure–activity relationship analysis of Staphylococcus aureus sortase A inhibitors

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Synthesis of (2R,3S) 3-amino-4-mercapto-2-butanol, a threonine analogue for covalent inhibition of sortases

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Bis(indole) alkaloids as sortase A inhibitors from the sponge Spongosorites sp.

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Aaptamines as sortase A inhibitors from the tropical sponge Aaptos aaptos

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Identification of novel inhibitors of bacterial surface enzyme Staphylococcus aureus Sortase A

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Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase

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An introduction to ROC analysis

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Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation

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The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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Disorder-to-Order Transition of an Intrinsically Disordered Region of Sortase Revealed by Multiscale Enhanced Sampling

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Curcuma longa L. Constituents Inhibit Sortase A and Staphylococcus aureus Cell Adhesion to Fibronectin

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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

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Discovery of Diarylacrylonitriles as a Novel Series of Small Molecule Sortase A Inhibitors

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Benchmarking Sets for Molecular Docking

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Discorhabdins from the Korean Marine Sponge Sceptrella sp.

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Irreversible inhibition of the bacterial cysteine protease-transpeptidase sortase (SrtA) by substrate-derived affinity labels

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Staphylococcus aureus Infections

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Methicillin-Resistant S. aureus Infections among Patients in the Emergency Department

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Molecular dynamics with coupling to an external bath

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A smooth particle mesh Ewald method

inferredcites →https://doi.org/10.1073/pnas.101064198openalex-snapshot

Structure of sortase, the transpeptidase that anchors proteins to the cell wall of Staphylococcus aureus

inferredcites →https://doi.org/10.1074/jbc.m109.022624openalex-snapshot

The Structure of the Staphylococcus aureus Sortase-Substrate Complex Reveals How the Universally Conserved LPXTG Sorting Signal Is Recognized

inferredcites →https://doi.org/10.1074/jbc.m401374200openalex-snapshot

Crystal Structures of Staphylococcus aureus Sortase A and Its Substrate Complex

inferredcites →https://doi.org/10.1074/jbc.m701857200openalex-snapshot

Activation of Inhibitors by Sortase Triggers Irreversible Modification of the Active Site

inferredcites →https://doi.org/10.1098/rstb.2011.0210openalex-snapshot

Protein secretion and surface display in Gram-positive bacteria

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Canonical dynamics: Equilibrium phase-space distributions

inferredcites →https://doi.org/10.1111/cbdd.12167openalex-snapshot

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inferredcites →https://doi.org/10.1111/j.1462-5822.2012.01832.xopenalex-snapshot

MRSA virulence and spread

inferredcites →https://doi.org/10.1124/pr.107.07110openalex-snapshot

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inferredcites →https://doi.org/10.1126/science.285.5428.760openalex-snapshot

Staphylococcus aureus Sortase, an Enzyme that Anchors Surface Proteins to the Cell Wall

inferredcites →https://doi.org/10.1128/mmbr.70.1.192-221.2006openalex-snapshot

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Flavonols Inhibit Sortases and Sortase-Mediated Staphylococcus aureus Clumping to Fibrinogen

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Inhibition of the Bacterial Surface Protein Anchoring Transpeptidase Sortase by Isoquinoline Alkaloids

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The Sortase A Substrates FnbpA, FnbpB, ClfA and ClfB Antagonize Colony Spreading of Staphylococcus aureus

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Asymmetric Disulfanylbenzamides as Irreversible and Selective Inhibitors of Staphylococcus aureus Sortase A

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Identification and prioritization of promising lead molecules fromSyzygium aromaticumagainst Sortase C fromStreptococcus pyogenes: anin silicoinvestigation

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Ca2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

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Oligopeptide Targeting Sortase A as Potential Anti-infective Therapy for Staphylococcus aureus

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Structural Analysis of Sortase A Inhibitors

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New 2-Phenylthiazoles as Potential Sortase A Inhibitors: Synthesis, Biological Evaluation and Molecular Docking

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Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus

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