9GJ2

Crystal structure of human cathepsin S produced in insect cells in complex with ketoamide 13b

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	242	26760.9	2	UniProt (P25774) Pfam (PF00112)	Homo sapiens (human)
2	C, H (A, B)	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate	non-polymer		595.7	2	Chemie (KH0)
3	D, E, I, K (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
4	F, G (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
5	J (B)	CITRIC ACID	non-polymer		192.1	1	Chemie (CIT)
6	L, M (A, B)	water	water		18.0	446	Chemie (HOH)

Sequence modifications

A, B: 0 - 217 (UniProt: P25774)

PDB	External Database	Details
Ala 218	-	expression tag
Ala 219	-	expression tag
Ala 220	-	expression tag
Glu 221	-	expression tag
Asn 222	-	expression tag
Leu 223	-	expression tag
Tyr 224	-	expression tag
Phe 225	-	expression tag
Gln 226	-	expression tag
Ser 227	-	expression tag
Ser 228	-	expression tag
Ser 229	-	expression tag
Gly 230	-	expression tag
Val 231	-	expression tag
Asp 232	-	expression tag
Leu 233	-	expression tag
Gly 234	-	expression tag
Thr 235	-	expression tag
His 236	-	expression tag
His 237	-	expression tag
His 238	-	expression tag
His 239	-	expression tag
His 240	-	expression tag
His 241	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	53521.8
Non-Polymers*	Number of molecules	9
	Total formula weight	1788.0
All*	Total formula weight	55309.8

*Water molecules are not included.