Table 3.

Important Energy Contributions^a from Individual Residues and Cofactor to Substrate Binding in the Ternary Complexes

	Substrate I	Substrate II	Substrate III	Substrate IV	Substrate V
Arg18	−1.45	−1.23	−1.93	−0.57	−0.27
Arg25	−1.61	−0.16	−0.05	−0.19	−0.18
Tyr98	−2.02	−1.57	−0.27	−0.38	−2.02
Leu157	−0.05	−1.09	−1.16	−0.05	−0.32
Ser171	−0.68	−0.18	−1.96	−0.48	−0.18
Arg172	−8.70	−14.97	−7.31	−10.6	−6.27
Glu217	+0.49	+1.02	+0.39	+0.79	−0.16
Lys219	−0.26	−7.15	−0.48	−1.04	+0.52
Arg225	−17.03	−10.75	−5.92	−14.81	−10.90
Arg227	−4.33	−5.56	−1.51	−2.42	−3.12
Lys248	−1.38	−0.07	−0.07	−0.17	−0.17
Ile250	−0.68	−0.59	−0.53	−1.18	−2.15
Phe251	−1.51	−1.05	−0.45	−1.56	−2.04
NADPH	−1.20	−0.26	−1.90	+0.69	−1.30

^aAll energies are in kcal/mol.