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• W1997461927 endingPage "460" @default.
• W1997461927 startingPage "449" @default.
• W1997461927 abstract "Catalytic active sites of enzymes of known structure can be well defined by a modern program of computational geometry. The CASTp program was used to define and measure the volume of the catalytic active sites of 573 enzymes in the Catalytic Site Atlas database. The active sites are identified as catalytic because the amino acids they contain are known to participate in the chemical reaction catalyzed by the enzyme. Acid and base side chains are reliable markers of catalytic active sites. The catalytic active sites have 4 acid and 5 base side chains, in an average volume of 1,072 Å(3). The number density of acid side chains is 8.3 M (in chemical units); the number density of basic side chains is 10.6 M. The catalytic active site of these enzymes is an unusual electrostatic and steric environment in which side chains and reactants are crowded together in a mixture more like an ionic liquid than an ideal infinitely dilute solution. The electrostatics and crowding of reactants and side chains seems likely to be important for catalytic function. In three types of analogous ion channels, simulation of crowded charges accounts for the main properties of selectivity measured in a wide range of solutions and concentrations. It seems wise to use mathematics designed to study interacting complex fluids when making models of the catalytic active sites of enzymes." @default.
• W1997461927 created "2016-06-24" @default.
• W1997461927 creator A5060970267 @default.
• W1997461927 creator A5091003144 @default.
• W1997461927 creator A5091558783 @default.
• W1997461927 date "2012-04-07" @default.
• W1997461927 modified "2023-10-14" @default.
• W1997461927 title "Ionizable side chains at catalytic active sites of enzymes" @default.
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• W1997461927 doi "https://doi.org/10.1007/s00249-012-0798-4" @default.
• W1997461927 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3360948" @default.
• W1997461927 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22484856" @default.
• W1997461927 hasPublicationYear "2012" @default.
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