› 5j79

X-ray diffraction
2.69Å resolution

The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex

Released:
DOI: 10.2210/pdb5j79/pdb
PDB entry 5j79 coloured by chain, front view.
PDB entry 5j79 coloured by chain, side view.
PDB entry 5j79 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
Haile PA, Votta BJ, Marquis RW, Bury MJ, Mehlmann JF, Singhaus R, Charnley AK, Lakdawala AS, Convery MA, Lipshutz DB, Desai BM, Swift B, Capriotti CA, Berger SB, Mahajan MK, Reilly MA, Rivera EJ, Sun HH, Nagilla R, Beal AM, Finger JN, Cook MN, King BW, Ouellette MT, Totoritis RD, Pierdomenico M, Negroni A, Stronati L, Cucchiara S, Ziółkowski B, Vossenkämper A, MacDonald TT, Gough PJ, Bertin J, Casillas LN
J Med Chem 59 4867-80 (2016)
PMID: 27109867

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-520009 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Receptor-interacting serine/threonine-protein kinase 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 326 amino acids
Theoretical weight: 37.61 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
Structure domains: Transferase(Phosphotransferase) domain 1

Ligands and Environments

2 bound ligands:
Ligand 6GE 2 x 6GE
Ligand SO4 5 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P3221
Unit cell:
a: 133.523Å b: 133.523Å c: 107.946Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.164 0.161 0.219
Expression system: Spodoptera frugiperda

Quick links

Citations

11 review citations

Recent advances in understanding inhibitor of apoptosis proteins.
Lalaoui et al. (2018)
10 more

4 mentions without citation

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