› 2h4g

X-ray diffraction
2.5Å resolution

Crystal structure of PTP1B with monocyclic thiophene inhibitor

Released:
DOI: 10.2210/pdb2h4g/pdb
PDB entry 2h4g coloured by chain, front view.
PDB entry 2h4g coloured by chain, side view.
PDB entry 2h4g coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: capturing interactions with Asp48.
Wan ZK, Lee J, Xu W, Erbe DV, Joseph-McCarthy D, Follows BC, Zhang YL
Bioorg Med Chem Lett 16 4941-5 (2006)
PMID: 16806920

Function and Biology Details

Reaction catalysed: 
Protein tyrosine phosphate + H(2)O = protein tyrosine + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-148259 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein phosphatase non-receptor type 1 Chain: A
Molecule details ›
Chain: A
Length: 299 amino acids
Theoretical weight: 34.83 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P18031 (Residues: 1-299; Coverage: 69%)
Gene names: PTP1B, PTPN1
Sequence domains: Protein-tyrosine phosphatase
Structure domains: Protein tyrosine phosphatase superfamily

Ligands and Environments

1 bound ligand:
Ligand 694 1 x 694
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P3121
Unit cell:
a: 88.365Å b: 88.365Å c: 104.088Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.2 0.193 0.237
Expression system: Escherichia coli

Quick links

Citations

7 review citations

The therapeutic potential of phosphatase inhibitors.
Vintonyak et al. (2009)
6 more

1 mention without citation

Native dynamics and allosteric responses in PTP1B probed by high-resolution HDX-MS.
Woods et al. (2023)