› 7rj8

X-ray diffraction
2.59Å resolution

CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE

Released:
DOI: 10.2210/pdb7rj8/pdb
PDB entry 7rj8 coloured by chain, front view.
PDB entry 7rj8 coloured by chain, side view.
PDB entry 7rj8 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors.
Hartz RA, Ahuja VT, Nara SJ, Kumar CMV, Manepalli RKVLP, Sarvasiddhi SK, Honkhambe S, Patankar V, Dasgupta B, Rajamani R, Muckelbauer JK, Camac DM, Ghosh K, Pokross M, Kiefer SE, Brown JM, Hunihan L, Gulianello M, Lewis M, Lippy JS, Surti N, Hamman BD, Allen J, Kostich WA, Bronson JJ, Macor JE, Dzierba CD
J Med Chem 65 4121-4155 (2022)
PMID: 35171586

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-174845 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
AP2-associated protein kinase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 318 amino acids
Theoretical weight: 35.98 KDa
Source organism: Mus musculus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q3UHJ0 (Residues: 26-330; Coverage: 32%)
Gene names: Aak1, Kiaa1048
Sequence domains: Protein kinase domain

Ligands and Environments

4 bound ligands:
Ligand 5QI 1 x 5QI
Ligand PG6 2 x PG6
Ligand SO4 6 x SO4
Ligand YFV 1 x YFV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P41212
Unit cell:
a: 74.57Å b: 74.57Å c: 316.76Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.185 0.222
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

Computing the relative binding affinity of ligands based on a pairwise binding comparison network.
Yu et al. (2023)
1 more

1 mention without citation

Recent progress in discovery of novel AAK1 inhibitors: from pain therapy to potential anti-viral agents.
Yuan et al. (2023)