› 6a1g

X-ray diffraction
2.15Å resolution

Crystal structure of human DYRK1A in complex with compound 32

Released:
DOI: 10.2210/pdb6a1g/pdb
PDB entry 6a1g coloured by chain, front view.
PDB entry 6a1g coloured by chain, side view.
PDB entry 6a1g coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of DS42450411 as a potent orally active hepcidin production inhibitor: Design and optimization of novel 4-aminopyrimidine derivatives.
Fukuda T, Ishiyama T, Katagiri T, Ueda K, Muramatsu S, Hashimoto M, Aki A, Baba D, Watanabe K, Tanaka N
Bioorg Med Chem Lett 28 3333-3337 (2018)
PMID: 30217414

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 360 amino acids
Theoretical weight: 41.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q13627 (Residues: 127-483; Coverage: 47%)
Gene names: DYRK, DYRK1A, MNB, MNBH
Sequence domains: Protein kinase domain

Ligands and Environments

1 bound ligand:
Ligand 9OL 2 x 9OL
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: PHOTON FACTORY BEAMLINE BL-17A
Spacegroup: P21
Unit cell:
a: 67.841Å b: 69.365Å c: 89.15Å
α: 90° β: 108.81° γ: 90°
R-values:
R R work R free
0.227 0.225 0.272
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

The Benzoylpiperidine Fragment as a Privileged Structure in Medicinal Chemistry: A Comprehensive Review.
Bononi et al. (2024)

2 mentions without citation

Dual-Specificity, Tyrosine Phosphorylation-Regulated Kinases (DYRKs) and cdc2-Like Kinases (CLKs) in Human Disease, an Overview.
Lindberg et al. (2021)
1 more