› 5iis

X-ray diffraction
2.1Å resolution

Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl-amide scaffold

Released:
DOI: 10.2210/pdb5iis/pdb
PDB entry 5iis coloured by chain, front view.
PDB entry 5iis coloured by chain, side view.
PDB entry 5iis coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl carboxamide scaffold.
Nishiguchi GA, Burger MT, Han W, Lan J, Atallah G, Tamez V, Lindvall M, Bellamacina C, Garcia P, Feucht P, Zavorotinskaya T, Dai Y, Wong K
Bioorg Med Chem Lett 26 2328-32 (2016)
PMID: 26995528

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-145753 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase pim-1 Chain: A
Molecule details ›
Chain: A
Length: 277 amino acids
Theoretical weight: 32.01 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P11309 (Residues: 32-308; Coverage: 89%)
Gene name: PIM1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand PEG 1 x PEG
Ligand 6CB 1 x 6CB
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL11-1
Spacegroup: P65
Unit cell:
a: 97.72Å b: 97.72Å c: 80.609Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.172 0.171 0.193
Expression system: Escherichia coli

Quick links

Citations

5 citation in other articles

Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.
Wurz et al. (2016)
4 more

1 mention without citation

Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors.
Li et al. (2020)