› 5qea

X-ray diffraction
1.74Å resolution

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000733a

Released:
DOI: 10.2210/pdb5qea/pdb
PDB entry 5qea coloured by chain, front view.
PDB entry 5qea coloured by chain, side view.
PDB entry 5qea coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Keedy DA, Hill ZB, Biel JT, Kang E, Rettenmaier TJ, Brandão-Neto J, Pearce NM, von Delft F, Wells JA, Fraser JS
Elife 7 (2018)
PMID: 29877794

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: 321 amino acids
Theoretical weight: 37.35 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

2 bound ligands:
Ligand JHS 1 x JHS
Ligand TRS 1 x TRS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P3121
Unit cell:
a: 89.942Å b: 89.942Å c: 106.763Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.186 0.185 0.218
Expression system: Escherichia coli BL21(DE3)

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Citations

7 review citations

Advances in covalent drug discovery.
Boike et al. (2022)
6 more

1 mention without citation

An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Keedy et al. (2018)