The planar conformation of a strained proline ring: a QM/MM study.

  title={The planar conformation of a strained proline ring: a QM/MM study.},
  author={Serena Donnini and Gerrit Groenhof and Rik Wierenga and Andr{\'e} H. Juffer},
  volume={64 3},
QM and QM/MM energy calculations have been carried out on an atomic resolution structure of liganded triosephosphate isomerase (TIM) that has an active site proline (Pro168) in a planar conformation. The origin of the planarity of this proline has been identified. Steric interactions between the atoms of the proline ring and a tyrosine ring (Tyr166) on one side of the proline prevent the ring from adopting the up pucker (chi1 is approximately -30 degrees), while the side chain of a nearby… CONTINUE READING
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Gaussian 03, Revision C.02

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