3H8C

A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors (compound 14)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Cathepsin L1	polymer	220	24223.7	2	UniProt (P07711) Pfam (PF00112)	Homo sapiens (human)	Major excreted protein, MEP, Cathepsin L1 heavy chain, Cathepsin L1 light chain
2	C, D (A, B)	N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide	non-polymer		735.9	2	Chemie (NSZ)
3	E, F (A, B)	water	water		18.0	129	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	48447.4
Non-Polymers*	Number of molecules	2
	Total formula weight	1471.9
All*	Total formula weight	49919.3

*Water molecules are not included.