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. Author manuscript; available in PMC: 2009 Nov 26.
Published in final edited form as: J Am Chem Soc. 2008 Nov 26;130(47):15907–15915. doi: 10.1021/ja804040s

TABLE 1.

Observed Kinetic Parameters and Computed Geometrical Parameters (Å) and Free Energy of Activation (kcal/mol) for the Four Designed Enzymes

design PDB
code
key residuesa kcat,b s−1 kcat/KM,b
s−1M−1
{R(H-base)+
R(C-H)}
R(N-O)
in TS
ΔG
KE07 1thf E101, K222, W50 0.018±0.001 12.2±0.1 2.86 1.74 8.1
KE10
(V131N)
1a53 E178, N131, W210 NDc 3.68±0.32 2.78 1.71 13.5
KE16 1thf D48, K201, Y126 0.006±0.001 13.4±1.4 2.80 NDc NDc
KE15 1thf D48, None, Y126 0.022±0.003 35.1±4.8 2.94 1.78 12.3
a

The key residues are specified in the following order: catalytic base, hydrogen-bond donor, π-stacking residue.

b

From Ref. 1

c

Not determined; see text.