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• W1990664038 endingPage "582" @default.
• W1990664038 startingPage "573" @default.
• W1990664038 abstract "The serine protease inhibitor antithrombin undergoes extensive conformational changes during functional interaction with its target proteases. Changes include insertion of the reactive loop region into a β-sheet structure in the protein core. We explore the possibility that these changes are linked to water transfer. Volumes of water transferred during inhibition of coagulation factor Xa are compared to water-permeable volumes in the x-ray structure of two different antithrombin conformers. In one conformer, the reactive loop is largely exposed to solvent, and in the other, the loop is inserted. Hydration fingerprints of antithrombin (that is, water-permeable pockets) are analyzed to determine their location, volume, and size of access pores, using α shape-based methods from computational geometry. Water transfer during reactions is calculated from changes in rate with osmotic pressure. Hydration fingerprints prove markedly different in the two conformers. There is an excess of 61–76 water molecules in loop-exposed as compared to loop-inserted conformers. Quantitatively, rate increases with osmotic pressure are consistent with the transfer of 73 ± 7 water molecules. This study demonstrates that conformational changes of antithrombin, including loop insertion, are linked to water transfer from antithrombin to bulk solution. It also illustrates the combined use of osmotic stress and analytical geometry as a new and effective tool for structure/function studies." @default.
• W1990664038 created "2016-06-24" @default.
• W1990664038 creator A5021819934 @default.
• W1990664038 creator A5091558783 @default.
• W1990664038 date "1998-08-01" @default.
• W1990664038 modified "2023-09-30" @default.
• W1990664038 title "Hydration Structure of Antithrombin Conformers and Water Transfer during Reactive Loop Insertion" @default.
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• W1990664038 doi "https://doi.org/10.1016/s0006-3495(98)77548-4" @default.
• W1990664038 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1299733" @default.
• W1990664038 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9675160" @default.
• W1990664038 hasPublicationYear "1998" @default.
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