(Modeling proteins) (Chymotrypsin Mechanism: Step 1, Step 2, Step 3, Step 4, Step 5, Step 6)

Transition state between Steps 1 and 5 of Chymotrypsin Mechanism

  (PDB file) (ARC file)



This is a nonsense reaction.  Given a starting model, a water
molecule adds across the Trp252-Thr253 peptide bond to give
an ionized Thr253 plus a tetrahedral intermediate.  The transition
state shows one of the water hydrogen atoms on Thr253, the
serine hydrogen on the water, and the serine oxygen starting to
bond to Trp252 carbonyl carbon.
Energetically, this reaction is not possible.

Step_1_2_Transition_state.

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Interesting parts:
His57 Gly193 Asp194 Ser195 Trp252
Thr253 H2O

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