› 6b95

X-ray diffraction
1.95Å resolution

Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K

Released:
DOI: 10.2210/pdb6b95/pdb
PDB entry 6b95 coloured by chain, front view.
PDB entry 6b95 coloured by chain, side view.
PDB entry 6b95 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
OpenAccess logo 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: 37.32 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 TRS 1 x TRS
Ligand D0P 1 x D0P
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P3121
Unit cell:
a: 87.96Å b: 87.96Å c: 104.63Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.188 0.186 0.231
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

8 review citations

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

9 mentions without citation

Harnessing Conformational Plasticity to Generate Designer Enzymes.
Crean et al. (2020)
8 more