› 1szm

X-ray diffraction
2.5Å resolution

DUAL BINDING MODE OF BISINDOLYLMALEIMIDE 2 TO PROTEIN KINASE A (PKA)

Released:
DOI: 10.2210/pdb1szm/pdb
PDB entry 1szm coloured by chain, front view.
PDB entry 1szm coloured by chain, side view.
PDB entry 1szm coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
The protein kinase C inhibitor bisindolyl maleimide 2 binds with reversed orientations to different conformations of protein kinase A.
Gassel M, Breitenlechner CB, König N, Huber R, Engh RA, Bossemeyer D
J Biol Chem 279 23679-90 (2004)
PMID: 14996846

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-132589 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
cAMP-dependent protein kinase catalytic subunit alpha Chains: A, B
Molecule details ›
Chains: A, B
Length: 350 amino acids
Theoretical weight: 40.78 KDa
Source organism: Bos taurus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00517 (Residues: 2-351; Coverage: 100%)
Gene name: PRKACA
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand BI4 2 x BI4
2 modified residues:
Ligand SEP 4 x SEP
Ligand TPO 2 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: MPG/DESY, HAMBURG BEAMLINE BW6
Spacegroup: P212121
Unit cell:
a: 82.065Å b: 89.005Å c: 116.388Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.234 0.231 0.289
Expression system: Escherichia coli BL21(DE3)

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Citations

3 review citations

Indolocarbazole natural products: occurrence, biosynthesis, and biological activity.
Sánchez et al. (2006)
2 more

3 mentions without citation

Identification of gefitinib off-targets using a structure-based systems biology approach; their validation with reverse docking and retrospective data mining.
Verma et al. (2016)
2 more