{"doi":"10.1016/j.str.2025.05.010","title":"Secondary chelation through shared water provides ion selectivity in bacterial sodium channels","abstract":null,"journal":"Structure","year":2025,"id":657463,"datarank":0.10397207708399181,"base_score":0.6931471805599453,"endowment":0.6931471805599453,"self_citation_contribution":0.10397207708399181,"citation_network_contribution":0.0,"self_endowment_contribution":0.10397207708399181,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":1,"citer_count":1,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1716317,"name":"Anton O. Chugunov","orcid":null,"position":1,"is_corresponding":false},{"id":1381632,"name":"Alexander A. Vassilevski","orcid":"0000-0002-1359-0076","position":2,"is_corresponding":false},{"id":1716316,"name":"Yury A. Trofimov","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Secondary chelation through shared water provides ion selectivity in bacterial sodium channels","abstract":"Selective ion conductance through sodium channels has been intensely investigated for decades. Here, we focus on the sodium and potassium hydration shell structure and propose the mechanism of Na<sup>+</sup> over K<sup>+</sup> selectivity in the bacterial sodium channel Na<sub>v</sub>Ms. We suggest that the channel selectivity filter forms hydrogen bonds with Na<sup>+</sup> hydration shell in a perfect octahedral stereometry, which mimics bulk water and provides high Na<sup>+</sup> conductance. Using molecular dynamics simulations, we reveal a conserved ion-binding site formed by carboxyl/carbonyl groups, where both Na<sup>+</sup> and K<sup>+</sup> remain fully hydrated. While passing through the selectivity filter, Na<sup>+</sup> octahedral shell remains unhindered, while K<sup>+</sup> square antiprismatic shell is squeezed, creating an energy barrier for K<sup>+</sup> current. In contrast to K<sup>+</sup>-channels, where the selectivity filter interacts with the permeating ions directly (\"primary\" chelation), Na<sub>v</sub>Ms gropes the ion hydration shell, performing \"secondary\" chelation. This ion recognition mechanism is probably widespread in other channels and pores.","is_dataset_classified":null,"base_score":0.6931471805599453,"endowment":0.6931471805599453,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"40494350","pmcid":null,"openalex_id":"https://openalex.org/W4411151085","authors":[],"funders":[{"funder_name":"Russian Science Foundation","grant_id":"22-14-00395","title":null}],"total_grants":1,"fwci":0.4063,"citation_percentile":0.58333563,"influential_citations":0,"citation_trend":[{"year":2026,"count":1}],"oa_status":"closed","license":"https://doi.org/10.15223/policy-004","oa_locations":[{"url":"https://api.elsevier.com/content/article/PII:S0969212625001881?httpAccept=text/xml","host_type":"publisher"},{"url":"https://api.elsevier.com/content/article/PII:S0969212625001881?httpAccept=text/plain","host_type":"publisher"},{"url":"https://doi.org/10.1016/j.str.2025.05.010","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/40494350","host_type":"repository"}],"fields_of_study":["Ion channel regulation and function","Ion Transport and Channel Regulation","Neuroscience and Neuropharmacology Research"],"mesh_terms":["Bacterial Proteins","Binding Sites","Hydrogen Bonding","Potassium","Protein Binding","Sodium","Water","Sodium Channels","Molecular Dynamics Simulation"],"keywords":["Chelation","Selectivity","Chemistry","Sodium","Ion","Ion channel","Biophysics","Combinatorial chemistry","Inorganic chemistry","Biochemistry","Biology","Organic chemistry","Receptor","Membrane protein","Hydration","Coordination","Solvation","Molecular dynamics","Shell","Ion transport","Selectivity Filter"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Clean water and sanitation"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-12T01:12:44.640605Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}