› 6mo1

X-ray diffraction
3Å resolution

Structure of dengue virus protease with an allosteric Inhibitor that blocks replication

Released:
DOI: 10.2210/pdb6mo1/pdb
PDB entry 6mo1 coloured by chain, front view.
PDB entry 6mo1 coloured by chain, side view.
PDB entry 6mo1 coloured by chain, top view.
Source organism: dengue virus type 2
Primary publication:
Discovery, X-ray Crystallography and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease.
Yao Y, Huo T, Lin YL, Nie S, Wu F, Hua Y, Wu J, Kneubehl AR, Vogt MB, Rico-Hesse R, Song Y
J Am Chem Soc 141 6832-6836 (2019)
PMID: 31017399

Function and Biology Details

Reactions catalysed: 
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:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-187513 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
FLAVIVIRUS_NS2B/Peptidase S7 Chains: A, B
Molecule details ›
Chains: A, B
Length: 247 amino acids
Theoretical weight: 26.33 KDa
Source organism: dengue virus type 2
Expression system: Escherichia coli
UniProt:
  • Canonical: B3RFT3 (Residues: 1394-1440, 1476-1634; Coverage: 6%)
  • Canonical: Q91H74 (Residues: 1635-1660; Coverage: 1%)
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand I16 2 x I16
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P321
Unit cell:
a: 109.325Å b: 109.325Å c: 76.255Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.241 0.238 0.312
Expression system: Escherichia coli

Quick links

Citations

12 review citations

Mechanisms of Action for Small Molecules Revealed by Structural Biology in Drug Discovery.
Li et al. (2020)
11 more

4 mentions without citation

Current Trends and Limitations in Dengue Antiviral Research.
Obi et al. (2021)
3 more