› 3bgp

X-ray diffraction
2.8Å resolution

Human Pim-1 complexed with a benzoisoxazole inhibitor VX1

Released:
DOI: 10.2210/pdb3bgp/pdb
PDB entry 3bgp coloured by chain, front view.
PDB entry 3bgp coloured by chain, side view.
PDB entry 3bgp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase.
Pierce AC, Jacobs M, Stuver-Moody C
J Med Chem 51 1972-5 (2008)
PMID: 18290603

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

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: 333 amino acids
Theoretical weight: 37.98 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P11309 (Residues: 1-313; Coverage: 100%)
Gene name: PIM1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand VX1 1 x VX1
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P65
Unit cell:
a: 96.33Å b: 96.33Å c: 80.6Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.213 0.209 0.261
Expression system: Escherichia coli

Quick links

Citations

11 review citations

Computational methods in drug discovery.
Sliwoski et al. (2014)
10 more

6 mentions without citation

The Development of CK2 Inhibitors: From Traditional Pharmacology to in Silico Rational Drug Design.
Cozza G. (2017)
5 more