3Q3Y

Complex structure of HEVB EV93 main protease 3C with Compound 1 (AG7404)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	HEVB EV93 3C protease	polymer	191	21395.5	2	UniProt (Q5DSM6) Pfam (PF00548) In PDB	Human enterovirus B
2	A, B	ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate	non-polymer		525.6	2	Chemie (XNV)
3	A, B	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
4	A, B	HYDROGENPHOSPHATE ION	non-polymer		96.0	3	Chemie (PI)
5	A	AMMONIUM ION	non-polymer		18.0	2	Chemie (NH4)
6		water	water		18.0	543	Chemie (HOH)

Sequence modifications

A, B: 1 - 183 (UniProt: Q5DSM6)

PDB	External Database	Details
Met -1	-	expression tag
Lys 0	-	expression tag
Val 137	Met 1692	SEE REMARK 999
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	2
	Total formula weight	42791.0
Non-Polymers*	Number of molecules	15
	Total formula weight	1871.7
All*	Total formula weight	44662.7

*Water molecules are not included.