› 3r01

X-ray diffraction
2.6Å resolution

The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors

Released:
DOI: 10.2210/pdb3r01/pdb
PDB entry 3r01 coloured by chain, front view.
PDB entry 3r01 coloured by chain, side view.
PDB entry 3r01 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Xiang Y, Hirth B, Asmussen G, Biemann HP, Bishop KA, Good A, Fitzgerald M, Gladysheva T, Jain A, Jancsics K, Liu J, Metz M, Papoulis A, Skerlj R, Stepp JD, Wei RR
Bioorg Med Chem Lett 21 3050-6 (2011)
PMID: 21507633

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
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: 299 amino acids
Theoretical weight: 34.48 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P11309 (Residues: 29-313; Coverage: 91%)
Gene name: PIM1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand IMD 2 x IMD
Ligand UNE 1 x UNE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P65
Unit cell:
a: 97.943Å b: 97.943Å c: 80.747Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.219 0.215 0.287
Expression system: Escherichia coli

Quick links

Citations

5 review citations

Biophysical and computational fragment-based approaches to targeting protein-protein interactions: applications in structure-guided drug discovery.
Winter et al. (2012)
4 more

3 mentions without citation

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