3E16

X-ray structure of human prostasin in complex with Benzoxazole warhead peptidomimic, lysine in P3

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	B	Prostasin	polymer	271	29608.0	1	UniProt (Q16651) Pfam (PF00089) In PDB	Homo sapiens (human)	Serine protease 8, Prostasin light chain, Prostasin heavy chain
2	B	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
3	B	benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate	non-polymer		672.8	1	Chemie (B4C)
4	B	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
5		water	water		18.0	200	Chemie (HOH)

Sequence modifications

B: 16 - 262 (UniProt: Q16651)

PDB	External Database	Details
Ser 122	Cys 154	engineered mutation
Gln 127	Asn 159	engineered mutation
Ser 170	Cys 203	engineered mutation
His 263	-	expression tag
His 264	-	expression tag
His 265	-	expression tag
His 266	-	expression tag
His 267	-	expression tag
His 268	-	expression tag
His 269	-	expression tag
His 270	-	expression tag
His 271	-	expression tag
His 272	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	29608.0
Non-Polymers*	Number of molecules	3
	Total formula weight	843.0
All*	Total formula weight	30451.0

*Water molecules are not included.