{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T17:19:08Z","timestamp":1771003148554,"version":"3.50.1"},"reference-count":40,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2004,2,3]],"date-time":"2004-02-03T00:00:00Z","timestamp":1075766400000},"content-version":"vor","delay-in-days":3777,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Proteins"],"published-print":{"date-parts":[[1993,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Computer simulation techniques are used to address the question of how cyanide and related ions interact with human carbonic anhydrase II (HCAII). Spectroscopic results have suggested that cyanide is coordinated with the zinc ion, while recent X\u2010ray results suggest that the cyanide ion is noncovalently associated with the zinc\u2013water or zinchydroxide form of the enzyme. We have carried out simulations on three models in an attempt to shed light on why the spectroscopic and X\u2010ray results differ. The first model we studied (Model I) has cyanide directly coordinated to the zinc ion, the second has it noncovalently interacting with the zinc\u2013hydroxide (high pH) form of the enzyme (Model II), and the third has cyanide noncovalently interacting with the zinc\u2013water (low pH) form of the enzyme (Model III). None of these models is satisfactory in explaining the available structural data obtained from X\u2010ray crystallography. This leads us to propose an alternative model, in which HCAII hydrates HCN to form an OH<jats:sup>\u2212<\/jats:sup>\/HCN complex coordinated to the Zn ion. Ab initio calculations are consistent with this model. Based on these results we are able to explain the observed crystallographic behavior of cyanate and, by inference, thiocyanate. \u00a9 1993 Wiley\u2010Liss, Inc.<\/jats:p>","DOI":"10.1002\/prot.340170209","type":"journal-article","created":{"date-parts":[[2005,5,29]],"date-time":"2005-05-29T01:28:33Z","timestamp":1117330113000},"page":"203-216","source":"Crossref","is-referenced-by-count":15,"title":["Binding of cyanide, cyanate, and thiocyanate to human carbonic anhydrase II"],"prefix":"10.1002","volume":"17","author":[{"given":"Z.","family":"Peng","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"suffix":"Jr.","given":"Kenneth M.","family":"Merz","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lucia","family":"Banci","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,2,3]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340150207"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ic00045a022"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar00145a005"},{"key":"e_1_2_1_4_3","doi-asserted-by":"publisher","DOI":"10.3109\/10409238309102794"},{"key":"e_1_2_1_4_4","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.bi.52.070183.000313"},{"key":"e_1_2_1_4_5","volume-title":"Zinc Enzymes.","author":"Lindskog S.","year":"1983"},{"key":"e_1_2_1_4_6","first-page":"149","article-title":"Carbonic anhydrase: Structure, catalytic versatility, and inhibition","volume":"47","author":"Pocker Y.","year":"1978","journal-title":"Adv. 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