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

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

^bFrom Ref. 1

^cNot determined; see text.