› 3cqw

X-ray diffraction
2Å resolution

Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor

Released:
DOI: 10.2210/pdb3cqw/pdb
PDB entry 3cqw coloured by chain, front view.
PDB entry 3cqw coloured by chain, side view.
PDB entry 3cqw coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and structure based optimization of novel Akt inhibitors.
Lippa B, Pan G, Corbett M, Li C, Kauffman GS, Pandit J, Robinson S, Wei L, Kozina E, Marr ES, Borzillo G, Knauth E, Barbacci-Tobin EG, Vincent P, Troutman M, Baker D, Rajamohan F, Kakar S, Clark T, Morris J
Bioorg Med Chem Lett 18 3359-63 (2008)
PMID: 18456494

Function and Biology Details

Reactions catalysed: 
ATP + a protein = ADP + a phosphoprotein
ATP + [tau protein] = ADP + [tau protein] phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152082 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
RAC-alpha serine/threonine-protein kinase Chain: A
Molecule details ›
Chain: A
Length: 342 amino acids
Theoretical weight: 39.61 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P31749 (Residues: 144-480; Coverage: 70%)
Gene names: AKT1, PKB, RAC
Sequence domains:
Structure domains:
Glycogen synthase kinase-3 beta Chain: C
Molecule details ›
Chain: C
Length: 10 amino acids
Theoretical weight: 1.12 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P49841 (Residues: 3-12; Coverage: 2%)
Gene name: GSK3B

Ligands and Environments

2 bound ligands:
Ligand MN 1 x MN
Ligand CQW 1 x CQW
1 modified residue:
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: P21
Unit cell:
a: 42.505Å b: 55.879Å c: 92.864Å
α: 90° β: 102.36° γ: 90°
R-values:
R R work R free
0.203 0.2 0.257
Expression systems:
  • Spodoptera frugiperda
  • Not provided

Quick links

Citations

3 review citations

Akt inhibitors in cancer treatment: The long journey from drug discovery to clinical use (Review).
Nitulescu et al. (2016)
2 more

40 mentions without citation

Computer-Aided Identification of Kinase-Targeted Small Molecules for Cancer: A Review on AKT Protein.
Primavera et al. (2023)
39 more