title: Nitrate in the active site of protein tyrosine phosphatase 1B is a putative mimetic of the transition state.
abstract: The X-ray crystal structure of the complex of protein tyrosine phosphatase 1B with nitrate anion has been determined and modelled quantum-mechanically. Two protomers were present in the structure, one with the mechanistically important WPD loop closed and the other with this loop open. Nitrate was observed bound to each protomer, making close contacts with the S atom of the catalytic cysteine and a tyrosine residue from a crystallographically related protomer.
authors: CSIRO Materials, Science and Engineering, 343 Royal Parade, Parkville, VIC 3052, Australia.
authors: Peter W
authors: PW
authors: Kenny
authors: CSIRO Materials, Science and Engineering, 343 Royal Parade, Parkville, VIC 3052, Australia.
authors: Janet
authors: J
authors: Newman
authors: CSIRO Materials, Science and Engineering, 343 Royal Parade, Parkville, VIC 3052, Australia.
authors: Thomas S
authors: TS
authors: Peat
mesh_terms: D055162:Biocatalysis; D020134:Catalytic Domain; D018360:Crystallography, X-Ray; D004926:Escherichia coli / Q000235:genetics / Q000378:metabolism; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D018716:Molecular Mimicry; D009566:Nitrates / Q000737:chemistry* / Q000378:metabolism; D011401:Promoter Regions, Genetic; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1 / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D011789:Quantum Theory; D011994:Recombinant Proteins / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D013379:Substrate Specificity
chemical_list: D008024:Ligands; D009566:Nitrates; D011994:Recombinant Proteins; C516607:PTPN1 protein, human; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1
keywords: nitrate; protein tyrosine phosphatase 1B; transition-state mimics