3SJI

crystal structure of CVA16 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	3C protease	polymer	190	21090.2	1	UniProt (C8CIL7) Pfam (PF00548) In PDB	Human coxsackievirus A16
2	A	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	1	Chemie (AG7)
3	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
4		water	water		18.0	179	Chemie (HOH)

Sequence modifications

A: 1 - 183 (UniProt: C8CIL7)

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	1
	Total formula weight	21090.2
Non-Polymers*	Number of molecules	2
	Total formula weight	623.7
All*	Total formula weight	21713.9

*Water molecules are not included.