› 9bi8

X-ray diffraction
2.25Å resolution

Crystal structure of inhibitor GNE-6893 bound to HPK1

Released:
DOI: 10.2210/pdb9bi8/pdb
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PDB entry 9bi8 coloured by chain, front view.
PDB entry 9bi8 coloured by chain, side view.
PDB entry 9bi8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1.
Tellis JC, Wei B, Siu M, An L, Chan GK, Chen Y, Du X, Gazzard L, Hu B, Kiefer J, Kakiuchi-Kiyota S, Lainchbury M, Linehan JL, Luo X, Malhotra S, Mendonca R, Pang J, Ran Y, Sethuraman V, Seward E, Sneeringer C, Su D, Wang W, Wu P, Moffat JG, Heffron TP, Choo EF, Chan BK
ACS Med Chem Lett 15 1606-1614 (2024)
PMID: 39291002

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-187814 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase kinase kinase kinase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 311 amino acids
Theoretical weight: 35.02 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q92918 (Residues: 2-293; Coverage: 35%)
Gene names: HPK1, MAP4K1
Sequence domains: Protein kinase domain

Ligands and Environments

3 bound ligands:
Ligand A1APL 2 x A1APL
Ligand DMS 1 x DMS
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: P21
Unit cell:
a: 45.3Å b: 75.86Å c: 86.87Å
α: 90° β: 98.4° γ: 90°
R-values:
R R work R free
0.203 0.2 0.271
Expression system: Spodoptera frugiperda

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