3vqh

X-ray diffraction
1.95Å resolution

Bromine SAD partially resolves multiple binding modes for PKA inhibitor H-89

Released:
Source organism: Homo sapiens
Primary publication:
Anomalous dispersion analysis of inhibitor flexibility: a case study of the kinase inhibitor H-89.
Acta Crystallogr Sect F Struct Biol Cryst Commun 68 873-7 (2012)
PMID: 22869112

Function and Biology Details

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
PDBe Complex ID:
PDB-CPX-148114 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
cAMP-dependent protein kinase catalytic subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 351 amino acids
Theoretical weight: 40.89 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P17612 (Residues: 1-351; Coverage: 100%)
Gene names: PKACA, PRKACA
Sequence domains: Protein kinase domain
Structure domains:
cAMP-dependent protein kinase inhibitor alpha Chain: B
Molecule details ›
Chain: B
Length: 20 amino acids
Theoretical weight: 2.23 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P61925 (Residues: 6-25; Coverage: 26%)
Gene names: PKIA, PRKACN1

Ligands and Environments

2 bound ligands:
2 modified residues:

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P212121
Unit cell:
a: 72.73Å b: 75.18Å c: 80.33Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.19 0.234
Expression systems:
  • Escherichia coli
  • Not provided