2022
Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase
Frey KM, Bertoletti N, Chan AH, Ippolito JA, Bollini M, Spasov KA, Jorgensen WL, Anderson KS. Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Frontiers In Molecular Biosciences 2022, 9: 805187. PMID: 35237658, PMCID: PMC8882919, DOI: 10.3389/fmolb.2022.805187.Peer-Reviewed Original ResearchCrystal structureStructure-based drug designKey interactionsNon-nucleoside inhibitorsMolecular dynamics simulationsStructure-activity relationshipsCompound classesAttractive drug targetDrug designActivity relationshipsAdditional complexesDynamics simulationsStructural studiesNon-nucleoside binding sitePocket of RTComplexesNon-nucleoside reverse transcriptase inhibitor nevirapineRT crystal structuresStructureDrug targetsBinding sitesAntiviral dataHIV-1 reverse transcriptaseCompoundsReverse transcriptase inhibitor nevirapine
2019
Mutational and structural studies uncover crucial amino acids determining activity and stability of 17β-HSD14
Badran M, Bertoletti N, Keils A, Heine A, Klebe G, Marchais-Oberwinkler S. Mutational and structural studies uncover crucial amino acids determining activity and stability of 17β-HSD14. The Journal Of Steroid Biochemistry And Molecular Biology 2019, 189: 135-144. PMID: 30836176, DOI: 10.1016/j.jsbmb.2019.02.009.Peer-Reviewed Original ResearchConceptsAmino acidsAdjacent monomersSite-directed mutagenesisCrucial amino acidsIndividual amino acidsEnzymatic functionCatalytic triadEnzyme variantsActive siteTerminal loopPresence of NADDisulfide bridgesNeighboring monomerCatalytic centerX-ray crystallographyDimer formationEnzyme kineticsStructural studiesTyr253His93Gln148EnzymeLatter interactionCys255Type 14