TABLE 1.

Identified mutations for improving the binding of cis-verbenol in the presence of water molecules for the first three case studies

		Computational design
Design position	Wild-type residue	Binding of cis-verbenol (case study 1)	Binding of cis-verbenol but not α-pinene (case study 2)	Binding of cis-verbenol but not verbenone (case study 3)
7	Asp	WT*	WT	WT
15	Phe	Gly, Gln, His	Gly, His, Thr	Gly, Gln, His
17	Ala	Gln, Arg	Asn, Arg	Gln, Arg
20	Val	Arg, Thr, His	Trp, Gln	Tyr, Arg, Thr
23	Leu	Gln, Glu, Lys	Trp, Gln, Lys	Phe, Gln, Glu, Lys
24	Thr	Val, Asn, Gln	WT	His, Gln, Glu
32	Leu	Tyr, Asn, Arg	Gln, His, Phe	Ala, Ser, Tyr, Asn, Arg
34	Phe	Met, Glu, His	Tyr, Gln, Arg, His	Arg, Glu, Gln, His
35	Phe	WT	WT	WT
36	Ile	Thr, Asn	Asn	Asn, Asp
37	Asp	Val, Lys, Arg	Lys, Arg	Val, Lys, Arg
38	Arg	Ala, His, Trp	Ala, His	His, Ala, Trp
48	Asn	WT	WT	WT
80	His	WT	WT	WT
82	Tyr	Ala, Phe	WT	Gly, Ala, Phe
91	Trp	Gly, Ala, His	Phe, Arg, His	Ala, Gly, His

^*WT refers to wild-type AraC.