FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3033136970> ?p ?o ?g. }

• W3033136970 endingPage "e0234215" @default.
• W3033136970 startingPage "e0234215" @default.
• W3033136970 abstract "Bacterial histidine kinases (HKs) are considered attractive drug targets because of their ability to govern adaptive responses coupled with their ubiquity. There are several classes of HK inhibitors; however, they suffer from drug resistance, poor bioavailability, and a lack of selectivity. The 3D structure of Staphylococcus aureus HK was not isolated in high-resolution coordinates, precluding further disclosure of structure-dependent binding to the specific antibiotics. To elucidate structure-dependent binding, the 3D structure of the catalytic domain WalK of S. aureus HK was constructed using homology modeling to investigate the WalK–ligand binding mechanisms through molecular docking studies and molecular dynamics simulations. The binding free energies of the waldiomycin and its methyl ester analog were calculated using molecular mechanics/generalized born surface area scoring. The key residues for protein–ligand binding were postulated. The structural divergence responsible for the 7.4-fold higher potency of waldiomycin than that of its ester analog was clearly observed. The optimized 3D macromolecule–ligand binding modes shed light on the S. aureus HK/WalK–ligand interactions that afford a means to assess binding affinity to design new HK/WalK inhibitors." @default.
• W3033136970 created "2020-06-12" @default.
• W3033136970 creator A5040975702 @default.
• W3033136970 creator A5059623348 @default.
• W3033136970 date "2020-06-05" @default.
• W3033136970 modified "2023-10-13" @default.
• W3033136970 title "Docking studies and molecular dynamics simulations of the binding characteristics of waldiomycin and its methyl ester analog to Staphylococcus aureus histidine kinase" @default.
• W3033136970 cites W1507853369 @default.
• W3033136970 cites W1607931568 @default.
• W3033136970 cites W1753563681 @default.
• W3033136970 cites W1966887988 @default.
• W3033136970 cites W1973974137 @default.
• W3033136970 cites W1975580333 @default.
• W3033136970 cites W1986191025 @default.
• W3033136970 cites W1990688956 @default.
• W3033136970 cites W1996560233 @default.
• W3033136970 cites W1999189021 @default.
• W3033136970 cites W2005056854 @default.
• W3033136970 cites W2012107647 @default.
• W3033136970 cites W2015688756 @default.
• W3033136970 cites W2028005568 @default.
• W3033136970 cites W2030648131 @default.
• W3033136970 cites W2041670244 @default.
• W3033136970 cites W2042572511 @default.
• W3033136970 cites W2055043387 @default.
• W3033136970 cites W2071572071 @default.
• W3033136970 cites W2073339325 @default.
• W3033136970 cites W2083369329 @default.
• W3033136970 cites W2101220662 @default.
• W3033136970 cites W2105103540 @default.
• W3033136970 cites W2108559568 @default.
• W3033136970 cites W2116367441 @default.
• W3033136970 cites W2118291047 @default.
• W3033136970 cites W2120302849 @default.
• W3033136970 cites W2125112034 @default.
• W3033136970 cites W2142672063 @default.
• W3033136970 cites W2142868265 @default.
• W3033136970 cites W2147993766 @default.
• W3033136970 cites W2164270482 @default.
• W3033136970 cites W2169940011 @default.
• W3033136970 cites W2170367123 @default.
• W3033136970 cites W2170439793 @default.
• W3033136970 cites W2528158691 @default.
• W3033136970 cites W2756618071 @default.
• W3033136970 cites W2802251588 @default.
• W3033136970 cites W2819403710 @default.
• W3033136970 cites W2952504735 @default.
• W3033136970 cites W4211196614 @default.
• W3033136970 doi "https://doi.org/10.1371/journal.pone.0234215" @default.
• W3033136970 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7274439" @default.
• W3033136970 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32502195" @default.
• W3033136970 hasPublicationYear "2020" @default.
• W3033136970 type Work @default.
• W3033136970 sameAs 3033136970 @default.
• W3033136970 citedByCount "22" @default.
• W3033136970 countsByYear W30331369702020 @default.
• W3033136970 countsByYear W30331369702021 @default.
• W3033136970 countsByYear W30331369702022 @default.
• W3033136970 countsByYear W30331369702023 @default.
• W3033136970 crossrefType "journal-article" @default.
• W3033136970 hasAuthorship W3033136970A5040975702 @default.
• W3033136970 hasAuthorship W3033136970A5059623348 @default.
• W3033136970 hasBestOaLocation W30331369701 @default.
• W3033136970 hasConcept C107824862 @default.
• W3033136970 hasConcept C116569031 @default.
• W3033136970 hasConcept C12554922 @default.
• W3033136970 hasConcept C147597530 @default.
• W3033136970 hasConcept C159110408 @default.
• W3033136970 hasConcept C169627665 @default.
• W3033136970 hasConcept C170493617 @default.
• W3033136970 hasConcept C181199279 @default.
• W3033136970 hasConcept C185592680 @default.
• W3033136970 hasConcept C25057246 @default.
• W3033136970 hasConcept C2778460671 @default.
• W3033136970 hasConcept C41685203 @default.
• W3033136970 hasConcept C55493867 @default.
• W3033136970 hasConcept C59593255 @default.
• W3033136970 hasConcept C71240020 @default.
• W3033136970 hasConcept C71924100 @default.
• W3033136970 hasConcept C86803240 @default.
• W3033136970 hasConceptScore W3033136970C107824862 @default.
• W3033136970 hasConceptScore W3033136970C116569031 @default.
• W3033136970 hasConceptScore W3033136970C12554922 @default.
• W3033136970 hasConceptScore W3033136970C147597530 @default.
• W3033136970 hasConceptScore W3033136970C159110408 @default.
• W3033136970 hasConceptScore W3033136970C169627665 @default.
• W3033136970 hasConceptScore W3033136970C170493617 @default.
• W3033136970 hasConceptScore W3033136970C181199279 @default.
• W3033136970 hasConceptScore W3033136970C185592680 @default.
• W3033136970 hasConceptScore W3033136970C25057246 @default.
• W3033136970 hasConceptScore W3033136970C2778460671 @default.
• W3033136970 hasConceptScore W3033136970C41685203 @default.
• W3033136970 hasConceptScore W3033136970C55493867 @default.
• W3033136970 hasConceptScore W3033136970C59593255 @default.
• W3033136970 hasConceptScore W3033136970C71240020 @default.
• W3033136970 hasConceptScore W3033136970C71924100 @default.
• W3033136970 hasConceptScore W3033136970C86803240 @default.
• W3033136970 hasFunder F4320335726 @default.

• next