QM/MM simulation of the hydroxylation step in PHBH

• Quantum mechanical (AM1) treatment of reacting atoms:

flavin cofactor
substrate
 
• Molecular mechanical treatment of other atoms

 
• Minimization of r=10Å sphere

 
• Approximate reaction coordinate: d(Od-Op) - d(Op-C3)

restrained and scanned in small steps
transition state at rc = -0.54Å
 
• Active site interactions identified:

tyrosine 201
proline 293
water