8Q13

Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Endothiapepsin	polymer	330	33813.9	1	UniProt (P11838) In PDB	Cryphonectria parasitica (chestnut blight fungus)	Aspartate protease
2	A	DIMETHYL SULFOXIDE	non-polymer		78.1	5	Chemie (DMS)
3	A	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	3	Chemie (MPD)
4	A	(3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol	non-polymer		478.5	1	Chemie (IK5)
5		water	water		18.0	310	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33813.9
Non-Polymers*	Number of molecules	9
	Total formula weight	1223.7
All*	Total formula weight	35037.5

*Water molecules are not included.