TABLE 1.

Hydrogen bond contacts between the NADH ligand and InhA enzymes with >50% occupancies during the production phase

			Occupancy* (%)
Residue	Amino acid group	NADH atom†	Wild-type InhA	I21V	I16T
Ile15	C=O	O′A3	70	—	54
	N	O′A3	72	—	—
Ser20	OH	OPA2	100	—	—
Ile21	N	OPN2	95	—	—
Asp64	COO−	N6A	99	—	100
Val65	N	N1A	100	—	92
Gln66	OE1	N6A	—	—	64
Ile95	C=O	O′N3	100	100	100
Gly96	N	O′A4	100	59	100
Tyr158	OH	O7N	—	—	98
Lys165	NZ	O′N2	83	86	65
	NZ	O′N3	99	86	63
Ile194	C=O	N7N	95	84	86
	N	O7N	100	100	100
Thr196	OG1	N7N	67	—	—
	OG1	OPN1	61	—	—

^*Occupancies were calculated with the CARNAL module from AMBER 6.0.

^†Atom names from the NADH molecule in Fig. 4.