› 4zy5

X-ray diffraction
2.35Å resolution

Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17

Released:
DOI: 10.2210/pdb4zy5/pdb
PDB entry 4zy5 coloured by chain, front view.
PDB entry 4zy5 coloured by chain, side view.
PDB entry 4zy5 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 4T5 2 x 4T5
Ligand SO4 2 x SO4
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P21
Unit cell:
a: 62.566Å b: 81.9Å c: 65.8Å
α: 90° β: 106.04° γ: 90°
R-values:
R R work R free
0.197 0.195 0.23
Expression system: Escherichia coli

Quick links

Citations

3 review citations

P21-Activated Kinase 1: Emerging biological functions and potential therapeutic targets in Cancer.
Yao et al. (2020)
2 more

6 mentions without citation

Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Ndubaku et al. (2015)
5 more