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. Author manuscript; available in PMC: 2011 Sep 21.

Published in final edited form as: Biochemistry. 2010 Sep 21;49(37):7988–7997. doi: 10.1021/bi101058z

Table 2.

Structure parameters for the complexes between the wild-type PTE and the R_p- and S_p-enantiomers of 1 and 2.

Substrate	Parameters	Initial Pose
Substrate	Parameters	R_L	R_A	R_M	S_L	S_A	S_M
Compound 1	A_L	160 ± 6	111 ± 10	74 ± 6	140 ± 6	68 ± 5	142 ± 9
	A_A	70 ± 5	137 ± 10	96 ± 4	90 ± 11	160 ± 8	104 ± 10
	A_M	95 ± 7	70 ± 5	164 ± 5	98 ± 16	90 ± 7	75 ± 7
	d_PO	3.4 ± 0.1	3.5 ± 0.1	3.6 ± 0.1	3.8 ± 0.2	3.4 ± 0.1	3.6 ± 0.2
	d_ZnO	2.1 ± 0.1	2.1 ± 0.1	2.1 ± 0.1	2.1 ± 0.1	2.1 ± 0.1	2.1 ± 0.1

Compound 2	A_L	156 ± 6	75 ± 7	108 ± 8	143 ± 8	64 ± 6	95 ± 6
	A_A	67 ± 6	159 ± 7	78 ± 4	101 ± 9	149 ± 6	94 ± 4
	A_M	100 ± 7	87 ± 8	146 ± 7	80 ± 8	110 ± 7	148 ± 5
	d_PO	3.5 ± 0.1	3.4 ± 0.2	3.8 ± 0.1	3.8 ± 0.2	3.6 ± 0.2	4.0 ± 0.1
	d_ZnO	2.1 ± 0.1	2.1 ± 0.1	2.1 ± 0.1	2.1 ± 0.1	2.1 ± 0.1	2.1 ± 0.1