8aqb

X-ray diffraction
1.28Å resolution

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2257

Released:

Function and Biology Details

Reactions catalysed:
S-adenosyl-L-methionine + a 5'-(5'-triphosphoguanosine)-[mRNA] = S-adenosyl-L-homocysteine + a 5'-(N(7)-methyl 5'-triphosphoguanosine)-[mRNA]
S-adenosyl-L-methionine + a 5'-(N(7)-methyl 5'-triphosphoguanosine)-(ribonucleotide)-[mRNA] = S-adenosyl-L-homocysteine + a 5'-(N(7)-methyl 5'-triphosphoguanosine)-(2'-O-methyl-ribonucleotide)-[mRNA]
Nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1)
Selective hydrolysis of -Xaa-Xaa-|-Yaa- bonds in which each of the Xaa can be either Arg or Lys and Yaa can be either Ser or Ala.
NTP + H(2)O = NDP + phosphate
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
  • not assigned
Cellular component:

Structure analysis Details

Assembly composition:
hetero trimer (preferred)
PDBe Complex ID:
PDB-CPX-169241 (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
Serine protease subunit NS2B Chain: A
Molecule details ›
Chain: A
Length: 53 amino acids
Theoretical weight: 5.87 KDa
Source organism: Zika virus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q32ZE1 (Residues: 1414-1464; Coverage: 2%)
Sequence domains: Flavivirus non-structural protein NS2B
Serine protease NS3 Chain: B
Molecule details ›
Chain: B
Length: 178 amino acids
Theoretical weight: 19.04 KDa
Source organism: Zika virus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q32ZE1 (Residues: 1499-1675; Coverage: 5%)
Sequence domains: Peptidase S7, Flavivirus NS3 serine protease
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside Chain: C
Molecule details ›
Chain: C
Length: 5 amino acids
Theoretical weight: 708 Da
Source organism: synthetic construct
Expression system: Not provided

Ligands and Environments

1 bound ligand:
1 modified residue:

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P212121
Unit cell:
a: 48.366Å b: 60.716Å c: 82.932Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.132 0.131 0.154
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided