› 7pie

X-ray diffraction
1.43Å resolution

Protein kinase A catalytic subunit in complex with PKI5-24 and EN068

Released:
DOI: 10.2210/pdb7pie/pdb
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PDB entry 7pie coloured by chain, front view.
PDB entry 7pie coloured by chain, side view.
PDB entry 7pie coloured by chain, top view.
Source organisms:
Primary publication:
Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
Müller J, Klein R, Tarkhanova O, Gryniukova A, Borysko P, Merkl S, Ruf M, Neumann A, Gastreich M, Moroz YS, Klebe G, Glinca S
J Med Chem (2022)
PMID: 36069712

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150426 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
cAMP-dependent protein kinase catalytic subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 353 amino acids
Theoretical weight: 41.19 KDa
Source organism: Cricetulus griseus
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
UniProt:
  • Canonical: P25321 (Residues: 1-351; Coverage: 100%)
Gene name: PRKACA
Sequence domains: Protein kinase domain
cAMP-dependent protein kinase inhibitor alpha Chain: B
Molecule details ›
Chain: B
Length: 20 amino acids
Theoretical weight: 2.23 KDa
Source organism: Mus musculus
Expression system: Not provided
UniProt:
  • Canonical: P63248 (Residues: 6-25; Coverage: 26%)
Gene name: Pkia

Ligands and Environments

2 bound ligands:
Ligand 7QF 1 x 7QF
Ligand MPD 1 x MPD
2 modified residues:
Ligand SEP 3 x SEP
Ligand TPO 1 x TPO

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: PETRA III, DESY BEAMLINE P11
Spacegroup: P212121
Unit cell:
a: 58.764Å b: 73.006Å c: 109.486Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.137 0.136 0.158
Expression systems:
  • Escherichia coli 'BL21-Gold(DE3)pLysS AG'
  • Not provided

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Citations

9 citation in other articles

ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery.
Tingle et al. (2023)
8 more

PDB-REDO

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