{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T04:18:32Z","timestamp":1789445912034,"version":"build-2803163510"},"reference-count":55,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2016,7,19]],"date-time":"2016-07-19T00:00:00Z","timestamp":1468886400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"The Agricultural Science and Technology Innovation Program","award":["ASTIP-IAS12"],"award-info":[{"award-number":["ASTIP-IAS12"]}]},{"name":"Modern Agro-Industry Technology Research System of the PR of China","award":["nycytx-04-01"],"award-info":[{"award-number":["nycytx-04-01"]}]},{"name":"Project of risk assessment on raw milk","award":["GJFP2015009"],"award-info":[{"award-number":["GJFP2015009"]}]},{"DOI":"10.13039\/501100010042","name":"Special Fund for Agro-scientific Research in the Public Interest","doi-asserted-by":"publisher","award":["201403071"],"award-info":[{"award-number":["201403071"]}],"id":[{"id":"10.13039\/501100010042","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Targeting threonyl-tRNA synthetase (ThrRS) of Brucella abortus is a promising approach to developing small-molecule drugs against bovine brucellosis. Using the BLASTp algorithm, we identified ThrRS from Escherichia coli (EThrRS, PDB ID 1QF6), which is 51% identical to ThrRS from Brucella abortus (BaThrRS) at the amino acid sequence level. EThrRS was used as the template to construct a BaThrRS homology model which was optimized using molecular dynamics simulations. To determine the residues important for substrate ATP binding, we identified the ATP-binding regions of BaThrRS, docked ATP to the protein, and identified the residues whose side chains surrounded bound ATP. We then used the binding site of ATP to virtually screen for BaThrRS inhibitors and got seven leads. We further characterized the BaThrRS-binding site of the compound with the highest predicted inhibitory activity. Our results should facilitate future experimental effects to find novel drugs for use against bovine brucellosis.<\/jats:p>","DOI":"10.3390\/ijms17071078","type":"journal-article","created":{"date-parts":[[2016,7,19]],"date-time":"2016-07-19T09:48:22Z","timestamp":1468921702000},"page":"1078","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Exploring the Molecular Basis for Binding of Inhibitors by Threonyl-tRNA Synthetase from Brucella abortus: A Virtual Screening Study"],"prefix":"10.3390","volume":"17","author":[{"given":"Ming","family":"Li","sequence":"first","affiliation":[{"name":"Ministry of Agriculture Laboratory of Quality &amp; Safety Risk Assessment for Dairy Products (Beijing), Institute of Animal Science, Chinese Academy of Agricultural Sciences, Beijing 100193, China"},{"name":"Ministry of Agriculture\u2014Milk and Dairy Product Inspection Center (Beijing), Beijing 100193, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fang","family":"Wen","sequence":"additional","affiliation":[{"name":"Ministry of Agriculture Laboratory of Quality &amp; Safety Risk Assessment for Dairy Products (Beijing), Institute of Animal Science, Chinese Academy of Agricultural Sciences, Beijing 100193, China"},{"name":"Ministry of Agriculture\u2014Milk and Dairy Product Inspection Center (Beijing), Beijing 100193, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5194-8780","authenticated-orcid":false,"given":"Shengguo","family":"Zhao","sequence":"additional","affiliation":[{"name":"Ministry of Agriculture Laboratory of Quality &amp; Safety Risk Assessment for Dairy Products (Beijing), Institute of Animal Science, Chinese Academy of Agricultural Sciences, Beijing 100193, China"},{"name":"Ministry of Agriculture\u2014Milk and Dairy Product Inspection Center (Beijing), Beijing 100193, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pengpeng","family":"Wang","sequence":"additional","affiliation":[{"name":"Ministry of Agriculture Laboratory of Quality &amp; Safety Risk Assessment for Dairy Products (Beijing), Institute of Animal Science, Chinese Academy of Agricultural Sciences, Beijing 100193, China"},{"name":"Ministry of Agriculture\u2014Milk and Dairy Product Inspection Center (Beijing), Beijing 100193, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Songli","family":"Li","sequence":"additional","affiliation":[{"name":"Ministry of Agriculture Laboratory of Quality &amp; 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