biostudies-literatureDe-Simone SGCarlos Chagas Filho Foundation for Research Support of the State of Rio de JaneiroBrazilian Council for Scientific Research (CNPq)3930https://www.ebi.ac.uk/biostudies/studies/S-EPMC8271572biostudies-literatureUnknown26(13)<h4>Introduction</h4>Snakebite envenomation is considered a neglected tropical disease, and SVTLEs critical elements are involved in serious coagulopathies that occur on envenoming. Although some enzymes of this group have been structurally investigated, it is essential to characterize other proteins to better understand their unique properties such as the <i>Lachesis muta rhombeata</i> 47 kDa (Lmr-47) venom serine protease.<h4>Methods</h4>The structure of Lmr-47 was studied in solution, using SAXS, DLS, CD, and in silico by homology modeling. Molecular docking experiments simulated 21 competitive inhibitors.<h4>Results</h4>At pH 8.0, Lmr-47 has an Rg of 34.5 ± 0.6 Å, Dmax of 130 Å, and SR of 50 Å, according to DLS data. Kratky plot analysis indicates a rigid shape at pH 8.0. Conversely, tMolecules (Basel, Switzerland)Small Angle X-ray Scattering, Molecular Modeling, and Chemometric Studies from a Thrombin-Like (Lmr-47) Enzyme of <i>Lachesis m. rhombeata</i> Venom.PMC8271572FAPERJ #170.009-2008#467.488-2014-2Nirello VDSodero ACRLechuga GCDe-Simone SGGomes LRGuedes HLMProvance DWNapoleao-Pego PfalseSmall Angle X-ray Scattering, Molecular Modeling, and Chemometric Studies from a Thrombin-Like (Lmr-47) Enzyme of <i>Lachesis m. rhombeata</i> Venom.<h4>Introduction</h4>Snakebite envenomation is considered a neglected tropical disease, and SVTLEs critical elements are involved in serious coagulopathies that occur on envenoming. Although some enzymes of this group have been structurally investigated, it is essential to characterize other proteins to better understand their unique properties such as the <i>Lachesis muta rhombeata</i> 47 kDa (Lmr-47) venom serine protease.<h4>Methods</h4>The structure of Lmr-47 was studied in solution, using SAXS, DLS, CD, and in silico by homology modeling. Molecular docking experiments simulated 21 competitive inhibitors.<h4>Results</h4>At pH 8.0, Lmr-47 has an Rg of 34.5 ± 0.6 Å, Dmax of 130 Å, and SR of 50 Å, according to DLS data. Kratky plot analysis indicates a rigid shape at pH 8.0. Conversely, t2021-01-01T00:00:00Z2021 Jun2026-07-09T11:21:23.464Z2022-02-10T18:56:20.942ZS-EPMC82715723420314010.3390/molecules26133930