How similar are enzyme active site geometries derived from quantum mechanical theozymes to crystal structures of enzyme-inhibitor complexes? Implications for enzyme design
Protein Sci DeChancie et al.
16: 1851
Supplemental Research Data
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All PDB coordinates for reported theozymes, RMSDsupscriptTS and RMSDsubscriptSUB excluding transition state and substrate catalytic atoms, and complete ref. Gaussian 03.
