7ZMI

Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2113

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Serine protease subunit NS2B	polymer	53	5865.4	1	UniProt (Q32ZE1) Pfam (PF01002) In PDB	Zika virus	Flavivirin protease NS2B regulatory subunit,Non-structural protein 2B
2	B	Serine protease NS3	polymer	178	19037.6	1	UniProt (Q32ZE1) Pfam (PF00949) In PDB	Zika virus	Flavivirin protease NS3 catalytic subunit,Non-structural protein 3
3	B	(2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid	non-polymer		562.7	1	Chemie (IXJ)
4		water	water		18.0	37	Chemie (HOH)

Sequence modifications

A: 46 - 96 (UniProt: Q32ZE1)

PDB	External Database	Details
Met 44	-	initiating methionine
Thr 45	-	expression tag

B: 1 - 177 (UniProt: Q32ZE1)

PDB	External Database	Details
Gly 0	-	expression tag
Lys 107	Arg 1605	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	24903.0
Non-Polymers*	Number of molecules	1
	Total formula weight	562.7
All*	Total formula weight	25465.7

*Water molecules are not included.