› 6hhi

X-ray diffraction
2.7Å resolution

Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b

Released:
DOI: 10.2210/pdb6hhi/pdb
PDB entry 6hhi coloured by chain, front view.
PDB entry 6hhi coloured by chain, side view.
PDB entry 6hhi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Uhlenbrock N, Smith S, Weisner J, Landel I, Lindemann M, Le TA, Hardick J, Gontla R, Scheinpflug R, Czodrowski P, Janning P, Depta L, Quambusch L, Müller MP, Engels B, Rauh D
Chem Sci 10 3573-3585 (2019)
PMID: 30996949

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-152081 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
RAC-alpha serine/threonine-protein kinase Chain: A
Molecule details ›
Chain: A
Length: 446 amino acids
Theoretical weight: 51.75 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P31749 (Residues: 2-446; Coverage: 93%)
Gene names: AKT1, PKB, RAC
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand G4N 1 x G4N
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 70.17Å b: 70.96Å c: 91.11Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.229 0.228 0.258
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Extended Applications of Small-Molecule Covalent Inhibitors toward Novel Therapeutic Targets.
Lee et al. (2022)
1 more

11 mentions without citation

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