3SJO

structure of EV71 3C in complex with Rupintrivir (AG7088)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E...	3C protease	polymer	190	21149.2	8	UniProt (E0WWC7) Pfam (PF00548) In PDB	Human enterovirus 71
2	A, B, C, D, E...	4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER	non-polymer		600.7	8	Chemie (AG7)
3		water	water		18.0	919	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H: 1 - 183 (UniProt: E0WWC7)

PDB	External Database	Details
Met 0	-	initiating methionine
His 184	-	expression tag
His 185	-	expression tag
His 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag
His 189	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	169193.7
Non-Polymers*	Number of molecules	8
	Total formula weight	4805.4
All*	Total formula weight	173999.1

*Water molecules are not included.