› 6szj

X-ray diffraction
2.53Å resolution

RIP2 Kinase Catalytic Domain complex with 5amino1tertbutyl3(3methoxyphenyl)1H pyrazole4carboxamide.

Released:
DOI: 10.2210/pdb6szj/pdb
PDB entry 6szj coloured by chain, front view.
PDB entry 6szj coloured by chain, side view.
PDB entry 6szj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Haffner CD, Charnley AK, Aquino CJ, Casillas L, Convery MA, Cox JA, Elban MA, Goodwin NC, Gough PJ, Haile PA, Hughes TV, Knapp-Reed B, Kreatsoulas C, Lakdawala AS, Li H, Lian Y, Lipshutz D, Mehlmann JF, Ouellette M, Romano J, Shewchuk L, Shu A, Votta BJ, Zhou H, Bertin J, Marquis RW
ACS Med Chem Lett 10 1518-1523 (2019)
PMID: 31749904

Function and Biology Details

Reactions catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-128909 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Receptor-interacting serine/threonine-protein kinase 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 311 amino acids
Theoretical weight: 35.68 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O43353 (Residues: 1-310; Coverage: 57%)
Gene names: CARDIAK, RICK, RIP2, RIPK2, UNQ277/PRO314/PRO34092
Sequence domains: Protein tyrosine and serine/threonine kinase

Ligands and Environments

2 bound ligands:
Ligand M5W 2 x M5W
Ligand CA 1 x CA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P3221
Unit cell:
a: 132.182Å b: 132.182Å c: 107.088Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.191 0.189 0.241
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Recent advances in the development of RIPK2 modulators for the treatment of inflammatory diseases.
Pham et al. (2023)
1 more