7ZLD

Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2223

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~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide	non-polymer		590.8	1	Chemie (IY3)
4		water	water		18.0	134	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	590.8
All*	Total formula weight	25493.7

*Water molecules are not included.