› 5l4q

X-ray diffraction
1.97Å resolution

Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor)

Released:
DOI: 10.2210/pdb5l4q/pdb
PDB entry 5l4q coloured by chain, front view.
PDB entry 5l4q coloured by chain, side view.
PDB entry 5l4q coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and Structure-Activity Relationships of 3,5-Disubstituted-pyrrolo[2,3- b]pyridines as Inhibitors of Adaptor-Associated Kinase 1 with Antiviral Activity.
Verdonck S, Pu SY, Sorrell FJ, Elkins JM, Froeyen M, Gao LJ, Prugar LI, Dorosky DE, Brannan JM, Barouch-Bentov R, Knapp S, Dye JM, Herdewijn P, Einav S, De Jonghe S
J Med Chem 62 5810-5831 (2019)
PMID: 31136173

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-173717 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
AP2-associated protein kinase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 346 amino acids
Theoretical weight: 38.95 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q2M2I8 (Residues: 27-365; Coverage: 35%)
Gene names: AAK1, KIAA1048
Sequence domains: Protein kinase domain
Structure domains: Transferase(Phosphotransferase) domain 1

Ligands and Environments

2 bound ligands:
Ligand LKB 2 x LKB
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P21
Unit cell:
a: 61.8Å b: 55.05Å c: 86.57Å
α: 90° β: 104.44° γ: 90°
R-values:
R R work R free
0.208 0.207 0.226
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Kinase Inhibitors as Underexplored Antiviral Agents.
García-Cárceles et al. (2022)
4 more

10 mentions without citation

COVID-19: Drug Targets and Potential Treatments.
Gil et al. (2020)
9 more