5LC0

Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor

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)	NS2B-NS3 protease,NS2B-NS3 protease	polymer	230	24233.1	2	UniProt (A0A140FB25) UniProt (A0A140DLX4)	Zika virus (ZIKV)
2	C, D (A, B)	N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide	non-polymer		510.4	2	Chemie (6T8)
3	E, F (A, B)	water	water		18.0	15	Chemie (HOH)

Sequence modifications

A, B: 49 - 991 (UniProt: A0A140FB25)

PDB	External Database	Details
Gly -4	-	expression tag
Ser -3	-	expression tag
His -2	-	expression tag
Met -1	-	expression tag
Ala 991	Arg 1467	engineered mutation
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

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

PDB	External Database	Details
Gly 1029	Arg 1531	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	48466.2
Non-Polymers*	Number of molecules	2
	Total formula weight	1020.8
All*	Total formula weight	49487.0

*Water molecules are not included.