9IBY

Crystal structure of Zika Virus NS2B-NS3 protease in complex with compound 2

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, B (A, B)	Genome polyprotein	polymer	230	24353.1	2	UniProt (A0A140DLX4)	Zika virus
2	C, E (A, B)	1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)pyridin-2-yl]methyl]-1-oxa-2,3$l^{4}-diazacyclopenta-2,4-dien-5-yl]-3-[3-(trifluoromethyl)phenyl]urea	non-polymer		470.4	2	Chemie (A1I16)
3	D, F, G (A, B)	ACETIC ACID	non-polymer		60.1	3	Chemie (ACY)
4	H, I (A, B)	water	water		18.0	54	Chemie (HOH)

Sequence modifications

A, B: 49 - 990 (UniProt: A0A140DLX4)

PDB	External Database	Details
Gly 45	-	expression tag
Ser 46	-	expression tag
His 47	-	expression tag
Met 48	-	expression tag

A, B: 1001 - 1170 (UniProt: A0A140DLX4)

PDB	External Database	Details
Ala 991	-	linker
Gly 992	-	linker
Gly 993	-	linker
Gly 994	-	linker
Gly 995	-	linker
Ser 996	-	linker
Gly 997	-	linker
Gly 998	-	linker
Gly 999	-	linker
Gly 1000	-	linker
Gly 1029	Arg 1531	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	48706.2
Non-Polymers*	Number of molecules	5
	Total formula weight	1121.0
All*	Total formula weight	49827.2

*Water molecules are not included.