› 7ncf

X-ray diffraction
2.72Å resolution

Crystal structure of HIPK2 in complex with MU135 (compound 21e)

Released:
DOI: 10.2210/pdb7ncf/pdb
PDB entry 7ncf coloured by chain, front view.
PDB entry 7ncf coloured by chain, side view.
PDB entry 7ncf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core.
Němec V, Maier L, Berger BT, Chaikuad A, Drápela S, Souček K, Knapp S, Paruch K
Eur J Med Chem 215 113299 (2021)
PMID: 33636538

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-190562 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Homeodomain-interacting protein kinase 2 Chain: A
Molecule details ›
Chain: A
Length: 367 amino acids
Theoretical weight: 42.45 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9H2X6 (Residues: 183-547; Coverage: 31%)
Gene name: HIPK2
Sequence domains: Protein kinase domain

Ligands and Environments

1 bound ligand:
Ligand U82 1 x U82
2 modified residues:
Ligand PTR 1 x PTR
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P62
Unit cell:
a: 133.855Å b: 133.855Å c: 56.771Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.197 0.195 0.251
Expression system: Escherichia coli BL21(DE3)

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Citations

2 review citations

Pyridine Scaffolds, Phenols and Derivatives of Azo Moiety: Current Therapeutic Perspectives.
Tahir et al. (2021)
1 more