› 1nl9

X-ray diffraction
2.4Å resolution

Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 12 Using a Linked-Fragment Strategy

Released:
DOI: 10.2210/pdb1nl9/pdb
PDB entry 1nl9 coloured by chain, front view.
PDB entry 1nl9 coloured by chain, side view.
PDB entry 1nl9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a potent, selective protein tyrosine phosphatase 1B inhibitor using a linked-fragment strategy.
Szczepankiewicz BG, Liu G, Hajduk PJ, Abad-Zapatero C, Pei Z, Xin Z, Lubben TH, Trevillyan JM, Stashko MA, Ballaron SJ, Liang H, Huang F, Hutchins CW, Fesik SW, Jirousek MR
J Am Chem Soc 125 4087-96 (2003)
PMID: 12670229

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: 321 amino acids
Theoretical weight: 37.37 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

1 bound ligand:
Ligand 989 1 x 989
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P3121
Unit cell:
a: 88.73Å b: 88.73Å c: 105.91Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.262 0.192 0.247
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

21 review citations

Using chemical shift perturbation to characterise ligand binding.
Williamson MP. (2013)
20 more

2 mentions without citation

Human Protein Tyrosine Phosphatase 1B (PTP1B): From Structure to Clinical Inhibitor Perspectives.
Liu et al. (2022)
1 more