{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,5,14]],"date-time":"2025-05-14T00:50:45Z","timestamp":1747183845187,"version":"3.40.5"},"reference-count":24,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2019,10,20]],"date-time":"2019-10-20T00:00:00Z","timestamp":1571529600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100004921","name":"Shanghai Jiao Tong University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004921","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["31770771","21977068"],"award-info":[{"award-number":["31770771","21977068"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2020,1]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The first step for the HIV\u20101 virus infecting host cell is bound with the CCR5 chemokine receptor. A set of allosteric inhibitors of oximino\u2010piperidino\u2010piperidine antagonists for CCR5 chemokine receptor was discovered. However, the allosteric mechanism of these inhibitors is still unsolved. Therefore, residue\u2010level dynamics correlation network combining with on molecular dynamics simulation was used to investigate the allosteric mechanism. The dynamics correlation network of bound CCR5 is significantly different from that of free CCR5. The community of the most active complex suggests that the allosteric information can freely transfer from the allosteric site to the effector site of the second extracellular loop, while the information transfers bottleneck for the less active one. Here, a hypothesis was proposed that \u201cbinding\u2010induced allosteric mechanism\u201d was used to reveal the allosteric regulation of antagonists and the network perturbation confirmed it. Finally, the shortest path algorithm was used to identify the possible allosteric pathway with Gly173\u2010Lys171\u2010Thr177\u2010Tyr89\u2010LIG which was evaluated by the network perturbation of key residue. Furthermore, the efficiency of allostery for the most active system is the highest among these antagonist complexes. The strategy targeting the allosteric pathway can be used to design novel inhibitors of HIV\u20101 virus.<\/jats:p>","DOI":"10.1111\/cbdd.13627","type":"journal-article","created":{"date-parts":[[2019,10,1]],"date-time":"2019-10-01T05:44:24Z","timestamp":1569908664000},"page":"113-123","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Allosteric mechanism of an oximino\u2010piperidino\u2010piperidine antagonist for the CCR5 chemokine receptor"],"prefix":"10.1111","volume":"95","author":[{"given":"Yangpeng","family":"Zhang","sequence":"first","affiliation":[{"name":"State Key Laboratory of Microbial Metabolism Department of Bioinformatics and Biostatistics National Experimental Teaching Center for Life Sciences and Biotechnology College of Life Sciences and Biotechnology Shanghai Jiao Tong University Shanghai China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7496-4182","authenticated-orcid":false,"given":"Hai\u2010Feng","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Microbial Metabolism Department of Bioinformatics and Biostatistics National Experimental Teaching Center for Life Sciences and Biotechnology College of Life Sciences and Biotechnology Shanghai Jiao Tong University Shanghai China"},{"name":"Shanghai Center for Bioinformation Technology Shanghai China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2019,10,20]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.1549"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature08650"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aaa5026"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci1003448"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm030265z"},{"key":"e_1_2_8_7_1","unstructured":"Dynamical Network Analysis Core Team. 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