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PMC:7784834 / 9562-10531 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
179 4-9 Gene denotes spike Gene:43740568
180 57-67 Species denotes SARS-CoV-2 Tax:2697049
181 272-275 Species denotes SAR Tax:2698737
182 276-281 Species denotes CoV-2 Tax:2697049
183 282-287 Gene denotes spike Gene:43740568
184 701-709 Chemical denotes hydrogen MESH:D006859
185 783-792 Chemical denotes disulfide MESH:D004220
186 816-821 Chemical denotes water MESH:D014867
187 111-119 Disease denotes COVID-19 MESH:C000657245
188 120-129 Disease denotes infection MESH:D007239
189 353-356 CellLine denotes LU7 CVCL:M631

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T62 0-178 Sentence denotes The spike protein and main protease regulatory enzyme of SARS-CoV-2 have been revealed to play a vital role in COVID-19 infection in the host (Ke et al., 2020; Xue et al., 2008).
T63 179-318 Sentence denotes In order to delineate the drug treatment, the deduced three dimensional structures of target SAR-CoV-2 spike protein in open state (PDB ID:
T64 319-351 Sentence denotes 6VYB) and main protease (PDB ID:
T65 352-423 Sentence denotes 6LU7) were retrieved from RCSB Protein Data Bank (Burley et al., 2019).
T66 424-548 Sentence denotes The crystal structures of target proteins were imported to Schrödinger Maestro (Moore, 2015) for molecular docking analysis.
T67 549-832 Sentence denotes Pre-processing and preparation of target proteins were performed using Schrödinger Protein Preparation Wizard (Schrödinger, 2011) by adding the missing hydrogen atoms, correcting the bond orders, capping the protein termini, creating disulfide bonds and removing the water molecules.
T68 833-969 Sentence denotes Also, the H-bonds were optimized and further the target proteins were equilibrated using OPLS 2005 force field (Robertson et al., 2015).