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Volumn 103, Issue 35, 1999, Pages 7531-7541

The dehydration step in the enzyme-coenzyme-B12 catalyzed diol dehydrase reaction of 1,2-dihydroxyethane utilizing a hydrogen-bonded carboxylic acid group as an additional cofactor: A computational study

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EID: 0000410076     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9912962     Document Type: Article
Times cited : (17)

References (66)
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    • note
    • 298 calculated for molecules with N "skeletal" bonded atoms, and the number of examples (in parentheses) in each case: N = 3, 17.0 ± 1.7 (8); N = 4, 16.6 ± 1.8 (14); N = 5, 17.0 ± 1.3 (31); N = 6, 16.0 ± 1.5 (23); N = 7, 16.4 ± 1.0 (24); N = 8, 15.5 ± 1.3 (36); N = 9, 13.2 ± 0.7 (11); N = 10, 13.3 ± 1.2 (14).
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    • note
    • In a planar nine-membered ring the sum of the ring angles is 1260°: but if two are approximately 180° the sum of the remaining angles would be about 900° - on average about 129°. This far exceeds the equilibrium values for any of the angles around the ring, 〈OCC, 〈CCO, 〈COH, and 〈OCO, so a marked departure from planarity is unavoidable in order to reduce the strain.
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    • note
    • -1 for 37 °C.


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