› 4zy4

X-ray diffraction
2.6Å resolution

Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4

Released:
DOI: 10.2210/pdb4zy4/pdb
PDB entry 4zy4 coloured by chain, front view.
PDB entry 4zy4 coloured by chain, side view.
PDB entry 4zy4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
Crawford JJ, Lee W, Aliagas I, Mathieu S, Hoeflich KP, Zhou W, Wang W, Rouge L, Murray L, La H, Liu N, Fan PW, Cheong J, Heise CE, Ramaswamy S, Mintzer R, Liu Y, Chao Q, Rudolph J
J Med Chem 58 5121-36 (2015)
PMID: 26030457

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
Molecule details ›
Chains: A, B
Length: 301 amino acids
Theoretical weight: 33.57 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

3 bound ligands:
Ligand 4T3 2 x 4T3
Ligand SO4 1 x SO4
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 62.886Å b: 81.266Å c: 65.598Å
α: 90° β: 105.99° γ: 90°
R-values:
R R work R free
0.195 0.192 0.248
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Recent advances on development of p21-activated kinase 4 inhibitors as anti-tumor agents.
Li et al. (2022)
2 more

2 mentions without citation

Identifying three-dimensional structures of autophosphorylation complexes in crystals of protein kinases.
Xu et al. (2015)
1 more