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Molecular Dynamics Simulations of Ground and Transition States for the S N 2 Displacement of Cl - from 1,2-Dichloroethane at the Active Site of Xanthobacter autotrophicus Haloalkane Dehalogenase †

✍ Scribed by Lightstone, Felice C.; Zheng, Ya-Jun; Bruice, Thomas C.

Book ID
120411554
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
280 KB
Volume
120
Category
Article
ISSN
0002-7863

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The Structures of the Enzyme–Substrate Complex and Transition State Formed in the SN2 Displacement of Cl−from 1,2-Dichloroethane at the Active Site ofXanthobacter autotrophicusHaloalkane Dehalogenase
✍ Felice C. Lightstone; Ya-Jun Zheng; Thomas C. Bruice 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 208 KB

The mechanism of an enzymatic reaction is better understood when the structures of ground and transition states are known. We have set out to determine enzymesubstrate (ES) and transition state (TS) for the S N 2 displacement of Cl Ϫ from 1,2dichlorethane (DCE) by Asp 124-CO Ϫ 2 at the active site o