› 5t19

X-ray diffraction
2.1Å resolution

Structure of PTP1B complexed with N-(3'-(1,1-dioxido-4-oxo-1,2,5-thiadiazolidin-2-yl)-4'-methyl-[1,1'-biphenyl]-4-yl)acetamide

Released:
DOI: 10.2210/pdb5t19/pdb
PDB entry 5t19 coloured by chain, front view.
PDB entry 5t19 coloured by chain, side view.
PDB entry 5t19 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Covalent Allosteric Inactivation of Protein Tyrosine Phosphatase 1B (PTP1B) by an Inhibitor-Electrophile Conjugate.
Punthasee P, Laciak AR, Cummings AH, Ruddraraju KV, Lewis SM, Hillebrand R, Singh H, Tanner JJ, Gates KS
Biochemistry 56 2051-2060 (2017)
PMID: 28345882

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 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: 323 amino acids
Theoretical weight: 37.56 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P18031 (Residues: 1-321; Coverage: 74%)
Gene names: PTP1B, PTPN1
Sequence domains: Protein-tyrosine phosphatase
Structure domains: Protein tyrosine phosphatase superfamily

Ligands and Environments

3 bound ligands:
Ligand MG 1 x MG
Ligand 73U 1 x 73U
Ligand CL 3 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 4.2.2
Spacegroup: P3121
Unit cell:
a: 88.261Å b: 88.261Å c: 103.755Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.153 0.151 0.192
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Covalent inhibition of protein tyrosine phosphatases.
Ruddraraju et al. (2017)
2 more

4 mentions without citation

Potential Therapeutic Target Protein Tyrosine Phosphatase-1B for Modulation of Insulin Resistance with Polyphenols and Its Quantitative Structure-Activity Relationship.
Rath et al. (2022)
3 more