9W3B

Crystal Structure of Enterovirus A71 3C Protease in Complex with a Broad-spectrum Inhibitor

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Protease 3C	polymer	204	22395.6	1	UniProt (Q66478)	Human enterovirus 71 (strain BRCR)	Picornain 3C,P3C
2	B (A)	N-[(2S)-1-[(2S,3aS,7aS)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]quinoline-2-carboxamide	non-polymer		641.8	1	Chemie (A1EYZ)
3	C (A)	water	water		18.0	95	Chemie (HOH)

Sequence modifications

A: 2 - 182 (UniProt: Q66478)

PDB	External Database	Details
Met -21	-	initiating methionine
Gly -20	-	expression tag
Ser -19	-	expression tag
Ser -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
Ser -11	-	expression tag
Ser -10	-	expression tag
Gly -9	-	expression tag
Leu -8	-	expression tag
Glu -7	-	expression tag
Val -6	-	expression tag
Leu -5	-	expression tag
Phe -4	-	expression tag
Gln -3	-	expression tag
Gly -2	-	expression tag
Pro -1	-	expression tag
Gly 0	-	expression tag
Ser 1	-	expression tag
Phe 89	Cys 1637	conflict
Met 109	Ile 1657	conflict
Ala 144	Pro 1692	conflict
Gly 169	Ala 1717	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	22395.6
Non-Polymers*	Number of molecules	1
	Total formula weight	641.8
All*	Total formula weight	23037.3

*Water molecules are not included.