3IEJ

Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements

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 S	polymer	222	24431.4	2	UniProt (P25774) Pfam (PF00112)	Homo sapiens (human)
2	C, D (A, B)	2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol	non-polymer		553.5	2	Chemie (599)
3	E, F (A, B)	water	water		18.0	192	Chemie (HOH)

Sequence modifications

A, B: 1 - 217 (UniProt: P25774)

PDB	External Database	Details
Ala -1	-	expression tag
Ala 0	-	expression tag
Ser 25	Cys 139	engineered mutation
Leu 218	-	expression tag
Gln 219	-	expression tag
Gly 220	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	48862.7
Non-Polymers*	Number of molecules	2
	Total formula weight	1107.0
All*	Total formula weight	49969.7

*Water molecules are not included.