› 7aj5

X-ray diffraction
2Å resolution

Structure of DYRK1A in complex with compound 10

Released:
DOI: 10.2210/pdb7aj5/pdb
PDB entry 7aj5 coloured by chain, front view.
PDB entry 7aj5 coloured by chain, side view.
PDB entry 7aj5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
Weber C, Sipos M, Paczal A, Balint B, Kun V, Foloppe N, Dokurno P, Massey AJ, Walmsley DL, Hubbard RE, Murray J, Benwell K, Edmonds T, Demarles D, Bruno A, Burbridge M, Cruzalegui F, Kotschy A
J Med Chem 64 6745-6764 (2021)
PMID: 33975430

Function and Biology Details

Reactions catalysed: 
ATP + [DNA-directed RNA polymerase] = ADP + [DNA-directed RNA polymerase] phosphate
ATP + L-seryl/L-threonyl/L-tyrosyl-[protein] = ADP + O-phospho-L-seryl/O-phospho-L-threonyl/O-phospho-L-tyrosyl-[protein]
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-171789 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Chain: A
Molecule details ›
Chain: A
Length: 359 amino acids
Theoretical weight: 41.65 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13627 (Residues: 148-485; Coverage: 44%)
Gene names: DYRK, DYRK1A, MNB, MNBH
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand RHW 1 x RHW
Ligand CL 2 x CL
2 modified residues:
Ligand SEP 1 x SEP
Ligand PTR 1 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P43212
Unit cell:
a: 81.932Å b: 81.932Å c: 123.483Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.173 0.172 0.202
Expression system: Escherichia coli

Quick links

Citations

2 review citations

The chromosome 21 kinase DYRK1A: emerging roles in cancer biology and potential as a therapeutic target.
Rammohan et al. (2022)
1 more