4ZJI: PAK1

PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine. Determined by X-ray diffraction at 1.99 Å resolution. Released 24 Jun 2015.

Method

X-ray diffraction

Resolution

1.99 Å

Organism

Homo sapiens

Chains

4

Atoms

9,330

Mol. weight

135.19 kDa

Ligands

MG, 4OQ

Released

24 Jun 2015

Explore 4ZJI in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4ZJI contains 84 α-helices and 45 β-strands across 4 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 20 helices, 11 β-strands

Molecules and chains

>4ZJI_1 Serine/threonine-protein kinase PAK 1 (chains A, B, C, D)
GPSDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQQQ
PKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQI
AAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSTMVG
TPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQN
PEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATKNNH

Ligands and cofactors

Primary citation

Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor. Karpov, A.S., Amiri, P., Bellamacina, C. et al. ACS Med Chem Lett (2015) 6:776-781. DOI 10.1021/acsmedchemlett.5b00102 · PubMed

Related structures

Other PDB entries of the same protein (UniProt Q13153 (AlphaFold model), which also has an AlphaFold model), best resolution first:

• 3FXZ 1.64 Å, Crystal structure of PAK1 kinase domain with ruthenium complex lambda-FL172
• 2QME 1.75 Å, Crystal structure of human RAC3 in complex with CRIB domain of human p21-activated…
• 9N4U 1.77 Å, Crystal structure of PAK1 bound to compound R1
• 1YHV 1.8 Å, Crystal Structure of PAK1 kinase domain with two point mutations (K299R, T423E)
• 1YHW 1.8 Å, Crystal Structure of PAK1 kinase domain with one point mutations (K299R)
• 8X5Z 1.8 Å, The Crystal Structure of PAK1 kinase domain from Biortus.
• 3Q52 1.8 Å, Structure of phosphorylated PAK1 kinase domain
• 9D4V 1.84 Å, Structure of PAK1 in complex with compound 7
• 9D4X 1.85 Å, Structure of PAK1 in complex with compound 16
• 9D4Y 1.85 Å, Structure of PAK1 in complex with compound 31
• 9N48 1.85 Å, Crystal structure of PAK1 bound to compound C1
• 3Q4Z 1.89 Å, Structure of unphosphorylated PAK1 kinase domain

Browse structure collections

About this viewer

MolViewer shows 4ZJI directly in your browser with nothing to install. Switch between cartoon, ball-and-stick, spacefill and surface views, color by chain, secondary structure or B-factor, measure distances, angles and dihedrals, and share or embed the view.