› 8fh4

X-ray diffraction
1.83Å resolution

Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

Released:
DOI: 10.2210/pdb8fh4/pdb
PDB entry 8fh4 coloured by chain, front view.
PDB entry 8fh4 coloured by chain, side view.
PDB entry 8fh4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
Gallego RA, Bernier L, Chen H, Cho-Schultz S, Chung L, Collins M, Del Bel M, Elleraas J, Costa Jones C, Cronin CN, Edwards M, Fang X, Fisher T, He M, Hoffman J, Huo R, Jalaie M, Johnson E, Johnson TW, Kania RS, Kraus M, Lafontaine J, Le P, Liu T, Maestre M, Matthews J, McTigue M, Miller N, Mu Q, Qin X, Ren S, Richardson P, Rohner A, Sach N, Shao L, Smith G, Su R, Sun B, Timofeevski S, Tran P, Wang S, Wang W, Zhou R, Zhu J, Nair SK
J Med Chem (2023)
PMID: 36940470

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-187813 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase kinase kinase kinase 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 331 amino acids
Theoretical weight: 37.14 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q92918 (Residues: 1-307; Coverage: 37%)
Gene names: HPK1, MAP4K1
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand XXF 4 x XXF
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P1
Unit cell:
a: 57.756Å b: 70.505Å c: 86.042Å
α: 97.66° β: 108.73° γ: 92.66°
R-values:
R R work R free
0.189 0.187 0.215
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Small molecule inhibitors for cancer immunotherapy and associated biomarkers - the current status.
Schlicher et al. (2023)