› 8ri2

X-ray diffraction
2.8Å resolution

Crystal structure of NLRP3 in complex with inhibitor NP3-562

Released:
DOI: 10.2210/pdb8ri2/pdb
PDB entry 8ri2 coloured by chain, front view.
PDB entry 8ri2 coloured by chain, side view.
PDB entry 8ri2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors.
Velcicky J, Janser P, Gommermann N, Brenneisen S, Ilic S, Vangrevelinghe E, Stiefl N, Boettcher A, Arnold C, Malinverni C, Dawson J, Murgasova R, Desrayaud S, Beltz K, Hinniger A, Dekker C, Farady CJ, Mackay A
J Med Chem (2024)
PMID: 38175811

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-572508 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
NACHT, LRR and PYD domains-containing protein 3 Chain: A
Molecule details ›
Chain: A
Length: 550 amino acids
Theoretical weight: 64.16 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q96P20 (Residues: 131-679; Coverage: 53%)
Gene names: C1orf7, CIAS1, NALP3, NLRP3, PYPAF1
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand A1H02 1 x A1H02
Ligand ADP 1 x ADP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P6122
Unit cell:
a: 96.238Å b: 96.238Å c: 267.973Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.226 0.224 0.27
Expression system: Spodoptera frugiperda

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