3E0P

The X-ray structure of Human Prostasin in complex with a covalent benzoxazole inhibitor

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	benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate	non-polymer		761.9	1	Chemie (B3C)
3	B	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4		water	water		18.0	206	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	2
	Total formula weight	854.0
All*	Total formula weight	30462.0

*Water molecules are not included.