Table 4. F. hepatica cathepsin L variants used for the MD simulations.

Subsite	S3	S2	S2	S1′	S2
Residue	61	67	157	158	205
Structure						Description
FhCL1	Asn	Leu	Val	Asn	Leu	Wild-type FhCL1
FhCL2	Tyr	Tyr	Leu	Thr	Leu	FhCL2 S1′, S2, and S3 subsites
FhCL3	His	Trp	Val	Thr	Val	FhCL3 S1′, S2, and S3 subsites
HK	Asp	Tyr	Leu	Asn	Leu	Human cathepsin K
GZ	His	Trp	Ala	Asn	Phe	Ginger rhizome peptidase

FhCL1 variants used for the MD simulations and their relationship to the substrate binding subsites of FhCL2 and FhCL3 variants. Substituted residues are in red and papain numbering is used for residue positions. For reference, the equivalent residues in the collagenolytic cathepsins human cathepsin K and ginger rhizome peptidase are also given.