› 8cij

X-ray diffraction
2.82Å resolution

CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one

Released:
DOI: 10.2210/pdb8cij/pdb
PDB entry 8cij coloured by chain, front view.
PDB entry 8cij coloured by chain, side view.
PDB entry 8cij coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of quinazoline HPK1 inhibitors with high cellular potency.
Toure M, Johnson T, Li B, Schmidt R, Ma H, Neagu C, Lopez AU, Wang Y, Guler S, Xiao Y, Henkes R, Ho K, Zhang S, Chu CL, Gundra UM, Porichis F, Li L, Maurer CK, Fang Z, Musil D, DiPoto M, Friis E, Jones R, Jones C, Cummings J, Chekler E, Tanzer EM, Huck B, Sherer B
Bioorg Med Chem 92 117423 (2023)
PMID: 37531921

Function and Biology Details

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

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 Chain: A
Molecule details ›
Chain: A
Length: 307 amino acids
Theoretical weight: 34.36 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

1 bound ligand:
Ligand USF 1 x USF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08B1-1
Spacegroup: P41212
Unit cell:
a: 75.976Å b: 75.976Å c: 131.973Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.239 0.237 0.266
Expression system: Spodoptera frugiperda

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