{"id":"https://openalex.org/W4372318801","doi":"https://doi.org/10.1021/acs.jcim.2c01237","title":"Interaction of the Inhibitory Peptides ShK and HmK with the Voltage-Gated Potassium Channel K<sub>V</sub>1.3: Role of Conformational Dynamics","display_name":"Interaction of the Inhibitory Peptides ShK and HmK with the Voltage-Gated Potassium Channel K<sub>V</sub>1.3: Role of Conformational Dynamics","publication_year":2023,"publication_date":"2023-05-05","ids":{"openalex":"https://openalex.org/W4372318801","doi":"https://doi.org/10.1021/acs.jcim.2c01237","pmid":"https://pubmed.ncbi.nlm.nih.gov/37143234"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01237","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01237","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5083541461","display_name":"Karoline Sanches","orcid":"https://orcid.org/0000-0002-7259-6363"},"institutions":[{"id":"https://openalex.org/I56590836","display_name":"Monash University","ror":"https://ror.org/02bfwt286","country_code":"AU","type":"education","lineage":["https://openalex.org/I56590836"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Karoline Sanches","raw_affiliation_strings":["ARC Centre for Fragment-Based Design, Monash University, Parkville, Victoria 3052, Australia","Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia"],"affiliations":[{"raw_affiliation_string":"ARC Centre for Fragment-Based Design, Monash University, Parkville, Victoria 3052, Australia","institution_ids":["https://openalex.org/I56590836"]},{"raw_affiliation_string":"Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia","institution_ids":["https://openalex.org/I56590836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029697744","display_name":"Viktor Prypoten","orcid":"https://orcid.org/0000-0002-2376-4455"},"institutions":[{"id":"https://openalex.org/I56590836","display_name":"Monash University","ror":"https://ror.org/02bfwt286","country_code":"AU","type":"education","lineage":["https://openalex.org/I56590836"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Viktor Prypoten","raw_affiliation_strings":["Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia"],"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia","institution_ids":["https://openalex.org/I56590836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043567383","display_name":"K. George Chandy","orcid":"https://orcid.org/0000-0002-5237-8756"},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"K. George Chandy","raw_affiliation_strings":["LKCMedicine-ICESing Ion Channel Platform, Lee Kong Chian School of Medicine, Nanyang Technological University Singapore, Singapore 636921, Singapore"],"affiliations":[{"raw_affiliation_string":"LKCMedicine-ICESing Ion Channel Platform, Lee Kong Chian School of Medicine, Nanyang Technological University Singapore, Singapore 636921, Singapore","institution_ids":["https://openalex.org/I172675005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027617278","display_name":"David K. Chalmers","orcid":"https://orcid.org/0000-0003-2366-569X"},"institutions":[{"id":"https://openalex.org/I56590836","display_name":"Monash University","ror":"https://ror.org/02bfwt286","country_code":"AU","type":"education","lineage":["https://openalex.org/I56590836"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"David K. Chalmers","raw_affiliation_strings":["Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia"],"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia","institution_ids":["https://openalex.org/I56590836"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039797008","display_name":"Raymond S. Norton","orcid":"https://orcid.org/0000-0001-8893-0584"},"institutions":[{"id":"https://openalex.org/I56590836","display_name":"Monash University","ror":"https://ror.org/02bfwt286","country_code":"AU","type":"education","lineage":["https://openalex.org/I56590836"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Raymond S. Norton","raw_affiliation_strings":["ARC Centre for Fragment-Based Design, Monash University, Parkville, Victoria 3052, Australia","Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia"],"affiliations":[{"raw_affiliation_string":"ARC Centre for Fragment-Based Design, Monash University, Parkville, Victoria 3052, Australia","institution_ids":["https://openalex.org/I56590836"]},{"raw_affiliation_string":"Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia","institution_ids":["https://openalex.org/I56590836"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5027617278","https://openalex.org/A5039797008"],"corresponding_institution_ids":["https://openalex.org/I56590836"],"apc_list":null,"apc_paid":null,"fwci":1.3854,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.80880917,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"63","issue":"10","first_page":"3043","last_page":"3053"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10493","display_name":"Ion channel regulation and function","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10493","display_name":"Ion channel regulation and function","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11818","display_name":"Nicotinic Acetylcholine Receptors Study","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10077","display_name":"Neuroscience and Neuropharmacology Research","score":0.9962999820709229,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7451375126838684},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.732327401638031},{"id":"https://openalex.org/keywords/salt-bridge","display_name":"Salt bridge","score":0.6045708656311035},{"id":"https://openalex.org/keywords/side-chain","display_name":"Side chain","score":0.5445480942726135},{"id":"https://openalex.org/keywords/potassium-channel","display_name":"Potassium channel","score":0.5056397914886475},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.48500940203666687},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.4418404698371887},{"id":"https://openalex.org/keywords/voltage-gated-potassium-channel","display_name":"Voltage-gated potassium channel","score":0.43347156047821045},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.4309762418270111},{"id":"https://openalex.org/keywords/potassium-channel-blocker","display_name":"Potassium channel blocker","score":0.4181009531021118},{"id":"https://openalex.org/keywords/protein-dynamics","display_name":"Protein dynamics","score":0.4100174009799957},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.38949596881866455},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.23111867904663086},{"id":"https://openalex.org/keywords/mutant","display_name":"Mutant","score":0.20536965131759644},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1888323724269867}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7451375126838684},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.732327401638031},{"id":"https://openalex.org/C30765947","wikidata":"https://www.wikidata.org/wiki/Q899119","display_name":"Salt bridge","level":4,"score":0.6045708656311035},{"id":"https://openalex.org/C204921945","wikidata":"https://www.wikidata.org/wiki/Q899689","display_name":"Side chain","level":3,"score":0.5445480942726135},{"id":"https://openalex.org/C83743174","wikidata":"https://www.wikidata.org/wiki/Q423778","display_name":"Potassium channel","level":2,"score":0.5056397914886475},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.48500940203666687},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.4418404698371887},{"id":"https://openalex.org/C173424598","wikidata":"https://www.wikidata.org/wiki/Q106939566","display_name":"Voltage-gated potassium channel","level":3,"score":0.43347156047821045},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.4309762418270111},{"id":"https://openalex.org/C2778457506","wikidata":"https://www.wikidata.org/wiki/Q7234689","display_name":"Potassium channel blocker","level":3,"score":0.4181009531021118},{"id":"https://openalex.org/C2775981520","wikidata":"https://www.wikidata.org/wiki/Q17156992","display_name":"Protein dynamics","level":3,"score":0.4100174009799957},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.38949596881866455},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.23111867904663086},{"id":"https://openalex.org/C143065580","wikidata":"https://www.wikidata.org/wiki/Q3285695","display_name":"Mutant","level":3,"score":0.20536965131759644},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1888323724269867},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003064","descriptor_name":"Cnidarian Venoms","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012615","descriptor_name":"Sea Anemones","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012615","descriptor_name":"Sea Anemones","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012615","descriptor_name":"Sea Anemones","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012615","descriptor_name":"Sea Anemones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012615","descriptor_name":"Sea Anemones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012615","descriptor_name":"Sea Anemones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D026902","descriptor_name":"Potassium Channel Blockers","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D026902","descriptor_name":"Potassium Channel Blockers","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D026902","descriptor_name":"Potassium Channel Blockers","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D026902","descriptor_name":"Potassium Channel Blockers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D026902","descriptor_name":"Potassium Channel Blockers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D026902","descriptor_name":"Potassium Channel Blockers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051663","descriptor_name":"Kv1.2 Potassium Channel","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051663","descriptor_name":"Kv1.2 Potassium Channel","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051663","descriptor_name":"Kv1.2 Potassium Channel","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051664","descriptor_name":"Kv1.3 Potassium Channel","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051664","descriptor_name":"Kv1.3 Potassium Channel","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051664","descriptor_name":"Kv1.3 Potassium Channel","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051664","descriptor_name":"Kv1.3 Potassium Channel","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051664","descriptor_name":"Kv1.3 Potassium Channel","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051664","descriptor_name":"Kv1.3 Potassium Channel","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c01237","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01237","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37143234","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37143234","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.49000000953674316}],"awards":[{"id":"https://openalex.org/G8270311300","display_name":null,"funder_award_id":"IC180100021","funder_id":"https://openalex.org/F4320334704","funder_display_name":"Australian Research Council"}],"funders":[{"id":"https://openalex.org/F4320334704","display_name":"Australian Research Council","ror":"https://ror.org/05mmh0f86"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1718126001","https://openalex.org/W1969129798","https://openalex.org/W1983423577","https://openalex.org/W1990771438","https://openalex.org/W1995113348","https://openalex.org/W2000456051","https://openalex.org/W2001566285","https://openalex.org/W2006715289","https://openalex.org/W2008077937","https://openalex.org/W2013131142","https://openalex.org/W2015270554","https://openalex.org/W2015805666","https://openalex.org/W2021520922","https://openalex.org/W2041816004","https://openalex.org/W2048959283","https://openalex.org/W2053538195","https://openalex.org/W2054191418","https://openalex.org/W2056617023","https://openalex.org/W2057477511","https://openalex.org/W2066414494","https://openalex.org/W2080042107","https://openalex.org/W2090354805","https://openalex.org/W2091788869","https://openalex.org/W2102392626","https://openalex.org/W2104024569","https://openalex.org/W2109154308","https://openalex.org/W2118593499","https://openalex.org/W2121390081","https://openalex.org/W2124653618","https://openalex.org/W2130479394","https://openalex.org/W2140247386","https://openalex.org/W2144288821","https://openalex.org/W2148701414","https://openalex.org/W2152813428","https://openalex.org/W2153850189","https://openalex.org/W2160451368","https://openalex.org/W2165531467","https://openalex.org/W2184877100","https://openalex.org/W2404280981","https://openalex.org/W2412646628","https://openalex.org/W2509636029","https://openalex.org/W2578119541","https://openalex.org/W2591889563","https://openalex.org/W2606150354","https://openalex.org/W2607224862","https://openalex.org/W2621426836","https://openalex.org/W2737389332","https://openalex.org/W2750193626","https://openalex.org/W2780797805","https://openalex.org/W2804822363","https://openalex.org/W2995861098","https://openalex.org/W2999323080","https://openalex.org/W3010400933","https://openalex.org/W3103730625","https://openalex.org/W3177828909","https://openalex.org/W3196587048","https://openalex.org/W3203809326","https://openalex.org/W4210792132","https://openalex.org/W4220824989","https://openalex.org/W4225819672","https://openalex.org/W4283581147","https://openalex.org/W4283798439"],"related_works":["https://openalex.org/W2373791547","https://openalex.org/W2024724635","https://openalex.org/W1968050822","https://openalex.org/W1979023551","https://openalex.org/W2558029570","https://openalex.org/W4386893477","https://openalex.org/W2999446206","https://openalex.org/W2341159917","https://openalex.org/W2049643635","https://openalex.org/W1968403718"],"abstract_inverted_index":{"Peptide":[0],"toxins":[1],"that":[2],"adopt":[3],"the":[4,9,18,60,64,67,74,78,94,118,123,130,140,166,182,189,192,196,213,232,244,247,250],"ShK":[5,51,110,144,158],"fold":[6],"can":[7],"inhibit":[8],"voltage-gated":[10],"potassium":[11],"channel":[12,69],"K<sub>V</sub>1.3":[13,68,97,141,230,240],"with":[14,133,157,241,256],"IC<sub>50</sub>":[15],"values":[16],"in":[17,55,72,88,187,215,231],"pM":[19],"range":[20,162],"and":[21,30,39,81,86,90,111,125,128,145,200],"are":[22,154],"therefore":[23],"potential":[24],"leads":[25],"for":[26,66,93,202],"drugs":[27],"targeting":[28],"autoimmune":[29],"neuroinflammatory":[31],"diseases.":[32],"Nuclear":[33],"magnetic":[34],"resonance":[35],"(NMR)":[36],"relaxation":[37],"measurements":[38],"pressure-dependent":[40],"NMR":[41],"have":[42,103,147,209],"shown":[43],"that,":[44],"despite":[45],"being":[46],"cross-linked":[47],"by":[48,122],"disulfide":[49],"bonds,":[50],"itself":[52],"is":[53,176],"flexible":[54,252],"solution.":[56],"This":[57],"flexibility":[58],"affects":[59],"local":[61],"structure":[62,138],"around":[63],"pharmacophore":[65],"blockade":[70],"and,":[71],"particular,":[73],"relative":[75],"orientation":[76],"of":[77,96,139,163,168,184,195,234,246],"key":[79,197],"Lys":[80,124],"Tyr":[82,126],"side":[83,193],"chains":[84,194],"(Lys22":[85],"Tyr23":[87],"ShK)":[89],"has":[91],"implications":[92],"design":[95],"inhibitors.":[98],"In":[99],"this":[100],"study,":[101],"we":[102],"performed":[104],"molecular":[105],"dynamics":[106],"(MD)":[107],"simulations":[108],"on":[109],"a":[112,134,160,169,218,224],"close":[113],"homologue,":[114],"HmK,":[115],"to":[116,204,229,239],"probe":[117],"conformational":[119,185,225],"space":[120],"occupied":[121],"residues,":[127],"docked":[129],"different":[131,211],"conformations":[132,164],"recently":[135],"determined":[136],"cryo-EM":[137],"channel.":[142,248],"Although":[143,206],"HmK":[146,175],"60%":[148],"sequence":[149],"identity,":[150],"their":[151],"dynamic":[152],"behaviors":[153],"quite":[155,210],"different,":[156],"sampling":[159],"broad":[161],"over":[165],"course":[167],"5":[170],"\u03bcs":[171],"MD":[172],"simulation,":[173],"while":[174],"relatively":[177],"rigid.":[178],"We":[179],"also":[180],"investigated":[181],"importance":[183],"dynamics,":[186,212],"particular":[188],"distance":[190],"between":[191],"dyad":[198,214],"Lys22":[199,242],"Tyr23,":[201],"binding":[203,228],"K<sub>V</sub>1.3.":[205],"these":[207],"peptides":[208,237],"both":[216],"adopts":[217],"similar":[219],"configuration":[220],"upon":[221,227],"binding,":[222],"revealing":[223],"selection":[226],"case":[233],"ShK.":[235],"Both":[236],"bind":[238],"occupying":[243],"pore":[245],"Intriguingly,":[249],"more":[251],"peptide,":[253],"ShK,":[254],"binds":[255],"significantly":[257],"higher":[258],"affinity":[259],"than":[260],"HmK.":[261]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}