› 4zjj

X-ray diffraction
2.2Å resolution

PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide

Released:
DOI: 10.2210/pdb4zjj/pdb
PDB entry 4zjj coloured by chain, front view.
PDB entry 4zjj coloured by chain, side view.
PDB entry 4zjj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Karpov AS, Amiri P, Bellamacina C, Bellance MH, Breitenstein W, Daniel D, Denay R, Fabbro D, Fernandez C, Galuba I, Guerro-Lagasse S, Gutmann S, Hinh L, Jahnke W, Klopp J, Lai A, Lindvall MK, Ma S, Möbitz H, Pecchi S, Rummel G, Shoemaker K, Trappe J, Voliva C, Cowan-Jacob SW, Marzinzik AL
ACS Med Chem Lett 6 776-81 (2015)
PMID: 26191365

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-171568 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase PAK 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 299 amino acids
Theoretical weight: 33.41 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13153 (Residues: 249-545; Coverage: 55%)
Gene name: PAK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 4OR 4 x 4OR
Ligand MG 2 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P21212
Unit cell:
a: 110.33Å b: 113.79Å c: 116.36Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.203 0.201 0.238
Expression system: Escherichia coli

Quick links

Citations

10 review citations

Trends in kinase drug discovery: targets, indications and inhibitor design.
Attwood et al. (2021)
9 more

5 mentions without citation

Structural features of the protein kinase domain and targeted binding by small-molecule inhibitors.
Arter et al. (2022)
4 more