Table 2.

Key substrate-protein averaged distances (in Å) obtained at the reactants state, transition state, and products state of the hydride transfer step of the TS catalyzed reaction, computed at AM1/MM level, at the four different temperatures; 278, 293, 303 and 313 K. Primed residues indicate they are from subunit B of this homodimeric protein.

Reactants state					T / K
					278	293	303	313
CYS146	S	WAT	40	H2	1.93 ± 0.12	1.94 ± 0.13	1.94 ± 0.13	1.94 ± 0.13
CYS146	S	ARG	166	HH11	2.4 ± 0.3	2.5 ± 0.3	2.5 ± 0.3	2.6 ± 0.3
UMP	O2	ASP	169	H	2.00 ± 0.11	2.10 ± 0.15	2.03 ± 0.11	1.98 ± 0.11
UMP	P	ARG	166	HH22	2.32 ± 0.10	2.33 ± 0.09	2.31 ± 0.09	2.35 ± 0.10
UMP	O1P	ARG'	126	HH12	2.08 ± 0.20	2.17 ± 0.20	2.25 ± 0.19	2.10 ± 0.22
UMP	O1P	ARG	21	HE	1.59 ± 0.09	1.61 ± 0.10	1.62 ± 0.10	1.68 ± 0.13
UMP	O2P	ARG'	126	HE	1.72 ± 0.12	1.69 ± 0.12	1.70 ± 0.12	1.69 ± 0.12
UMP	O2P	ARG	166	HH22	1.63 ± 0.11	1.63 ± 0.12	1.63 ± 0.13	1.62 ± 0.12
UMP	O3P	ARG	166	HH12	1.75 ± 0.15	1.77 ± 0.17	1.78 ± 0.16	1.77 ± 0.19
UMP	O3P	ARG	166	HH22	2.37 ± 0.18	2.37 ± 0.18	2.35 ± 0.19	2.42 ± 0.19
UMP	O3P	ARG'	127	HH11	1.67 ± 0.11	1.64 ± 0.12	1.66 ± 0.12	1.67 ± 0.13
transition state					T / K
					278	293	303	313
CYS146	S	WAT	40	H2	1.93 ± 0.12	1.92 ± 0.12	1.91 ± 0.12	1.92 ± 0.13
CYS146	S	ARG	166	HH11	2.4 ± 0.3	2.4 ± 0.3	2.3 ± 0.3	2.4 ± 0.3
UMP	O2	ASP	169	H	1.97 ± 0.11	2.02 ± 0.12	2.03 ± 0.12	2.07 ± 0.13
UMP	P	ARG	166	HH22	2.30 ± 0.09	2.29 ± 0.09	2.29 ± 0.10	2.29 ± 0.10
UMP	O1P	ARG'	126	HH12	2.14 ± 0.20	2.22 ± 0.19	2.17 ± 0.20	2.18 ± 0.18
UMP	O1P	ARG	21	HE	1.58 ± 0.09	1.62 ± 0.10	1.66 ± 0.12	1.69 ± 0.13
UMP	O2P	ARG'	126	HE	1.70 ± 0.11	1.68 ± 0.11	1.69 ± 0.12	1.69 ± 0.12
UMP	O2P	ARG	166	HH22	1.62 ± 0.11	1.66 ± 0.13	1.68 ± 0.14	1.65 ± 0.13
UMP	O3P	ARG	166	HH12	1.79 ± 0.17	1.90 ± 0.22	1.9 ± 0.3	1.88 ± 0.22
UMP	O3P	ARG	166	HH22	2.36 ± 0.17	2.28 ± 0.19	2.25 ± 0.20	2.29 ± 0.19
UMP	O3P	ARG'	127	HH11	1.69 ± 0.12	1.64 ± 0.11	1.64 ± 0.11	1.73 ± 0.15
Products state					T / K
					278	293	303	313
CYS146	S	WAT	40	H2	1.76 ± 0.09	1.76 ± 0.09	1.77 ± 0.09	1.77 ± 0.09
CYS146	S	ARG	166	HH11	1.71 ± 0.08	1.71 ± 0.09	1.71 ± 0.09	1.71 ± 0.09
UMP	O2	ASP	169	H	2.00 ± 0.13	2.06 ± 0.16	2.05 ± 0.15	2.01 ± 0.14
UMP	P	ARG	166	HH22	2.33 ± 0.10	2.32 ± 0.10	2.33 ± 0.10	2.32 ± 0.10
UMP	O1P	ARG'	126	HH12	2.26 ± 0.21	2.33 ± 0.19	2.28 ± 0.19	2.04 ± 0.20
UMP	O1P	ARG	21	HE	1.58 ± 0.09	1.61 ± 0.10	1.61 ± 0.10	1.63 ± 0.12
UMP	O2P	ARG'	126	HE	1.67 ± 0.11	1.65 ± 0.11	1.65 ± 0.11	1.66 ± 0.12
UMP	O2P	ARG	166	HH22	1.62 ± 0.11	1.68 ± 0.13	1.68 ± 0.14	1.68 ± 0.13
UMP	O3P	ARG	166	HH12	2.00 ± 0.18	2.01 ± 0.20	2.02 ± 0.24	2.12 ± 0.23
UMP	O3P	ARG	166	HH22	2.37 ± 0.18	2.29 ± 0.19	2.31 ± 0.21	2.29 ± 0.21
UMP	O3P	ARG'	127	HH11	1.66 ± 0.11	1.66 ± 0.11	1.62 ± 0.11	1.62 ± 0.11