3QZR

Human enterovirus 71 3C protease mutant E71A in complex with rupintrivir

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	3C protein	polymer	187	20544.6	2	UniProt (E7E815) Pfam (PF00548) In PDB	Human enterovirus 71	3C protease
2	A, B	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	2	Chemie (AG7)
3	A, B	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
4		water	water		18.0	393	Chemie (HOH)

Sequence modifications

A, B: 1 - 183 (UniProt: E7E815)

PDB	External Database	Details
Gly -3	-	expression tag
Ser -2	-	expression tag
His -1	-	expression tag
Met 0	-	expression tag
Ala 71	Glu 71	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	41089.1
Non-Polymers*	Number of molecules	4
	Total formula weight	1325.5
All*	Total formula weight	42414.6

*Water molecules are not included.