› 5hfu

X-ray diffraction
2.92Å resolution

Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine

Released:
DOI: 10.2210/pdb5hfu/pdb
PDB entry 5hfu coloured by chain, front view.
PDB entry 5hfu coloured by chain, side view.
PDB entry 5hfu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Lin H, Zeng J, Xie R, Schulz MJ, Tedesco R, Qu J, Erhard KF, Mack JF, Raha K, Rendina AR, Szewczuk LM, Kratz PM, Jurewicz AJ, Cecconie T, Martens S, McDevitt PJ, Martin JD, Chen SB, Jiang Y, Nickels L, Schwartz BJ, Smallwood A, Zhao B, Campobasso N, Qian Y, Briand J, Rominger CM, Oleykowski C, Hardwicke MA, Luengo JI
ACS Med Chem Lett 7 217-22 (2016)
PMID: 26985301

Function and Biology Details

Reaction catalysed: 
ATP + D-hexose = ADP + D-hexose 6-phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156638 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Hexokinase-2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 923 amino acids
Theoretical weight: 103.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P52789 (Residues: 17-917; Coverage: 98%)
Gene name: HK2
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 603 4 x 603
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P21
Unit cell:
a: 65.883Å b: 154.986Å c: 114.205Å
α: 90° β: 95.7° γ: 90°
R-values:
R R work R free
0.186 0.182 0.252
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Targeting cancer metabolism in the era of precision oncology.
Stine et al. (2022)
6 more

1 mention without citation

New Druggable Targets for Rheumatoid Arthritis Based on Insights From Synovial Biology.
Sandhu et al. (2022)