› 4i41

X-ray diffraction
2.7Å resolution

Crystal Structure of human Ser/Thr kinase Pim1 in complex with mitoxantrone

Released:
DOI: 10.2210/pdb4i41/pdb
PDB entry 4i41 coloured by chain, front view.
PDB entry 4i41 coloured by chain, side view.
PDB entry 4i41 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A new target for an old drug: identifying mitoxantrone as a nanomolar inhibitor of PIM1 kinase via kinome-wide selectivity modeling.
Wan X, Zhang W, Li L, Xie Y, Li W, Huang N
J Med Chem 56 2619-29 (2013)
PMID: 23442188

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: 281 amino acids
Theoretical weight: 32.54 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P11309 (Residues: 29-305; Coverage: 89%)
Gene name: PIM1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand MIX 2 x MIX
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P65
Unit cell:
a: 98.652Å b: 98.652Å c: 80.924Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.2 0.197 0.249
Expression system: Escherichia coli BL21(DE3)

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Citations

7 review citations

Mitoxantrone, More than Just Another Topoisomerase II Poison.
Evison et al. (2016)
6 more

2 mentions without citation

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