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. Author manuscript; available in PMC: 2010 Apr 8.

Published in final edited form as: J Am Chem Soc. 2009 Apr 8;131(13):4685–4694. doi: 10.1021/ja808346y

Table 3.

Key geometric changes from the reactants (OMP and PA)(GS) to the transition states (TS) of PfOPRT and HsOPRT.

		PfOPRT	HsOPRT
bond type	bond length (Å) (GS)	bond length (Å) (TS)	bond length (Å) (TS)
C1′-N1	1.481	≥ 2.600	≥ 2.600
C1′-O^PA	> 3.0	2.150	2.140
C1′-O4′	1.407	1.278	1.279
C1′-C2′	1.538	1.517	1.518
C1′-H1′	1.092	1.082	1.082
C2′-H2′	1.095	1.107	1.107
C4′-H4′	1.096	1.091	1.091
C4′-O4′	1.456	1.530	1.530
N1-C2	1.401	1.358	1.358
N1-C6	1.393	1.355	1.355
C2-O2	1.221	1.252	1.252
C2-N3	1.389	1.416	1.416
N3-H3	1.011	1.011	1.011
C4-O4	1.232	1.257	1.257