title: X-ray structure of PTP1B in complex with a new PTP1B inhibitor.
abstract: Protein tyrosine phosphatase 1B (PTP1B) is a prototype non receptor cytoplasmic PTPase enzyme that has been implicated in regulation of insulin and leptin signaling pathways. Studies on PTP1B knockout mice and PTP1B antisense treated mice suggested that inhibition of PTP1B would be an effective strategy for the treatment of type II diabetes and obesity. Here we report the X-ray structure of PTP1B in complex with compound IN1834-146C (PDB ID 4I8N). The crystals belong to P3121 space group with cell dimensions (a = b = 87.89 Å, c = 103.68 Å) diffracted to 2.5 Å. The crystal structure contained one molecule of protein in the asymmetric unit and was solved by molecular replacement method. The compound engages both catalytic site and allosteric sites of PTP1B protein. We described the molecular interaction of the compound with the active site residues of PTP1B in this crystal structure report.
authors: M V V V Sekhar
authors: MV
authors: Reddy
authors: Chakshumathi
authors: C
authors: Ghadiyaram
authors: Sunil Kumar
authors: SK
authors: Panigrahi
authors: Narasimha Rao
authors: NR
authors: Krishnamurthy
authors: Subramanya
authors: S
authors: Hosahalli
authors: Arun P
authors: AP
authors: Chandrasekharappa
authors: Deepankar
authors: D
authors: Manna
authors: Sangamesh E
authors: SE
authors: Badiger
authors: Pramod K
authors: PK
authors: Dubey
authors: Aurigene Discovery Technologies Ltd, 39-40 KIADB Industrial Area, Phase II, Electronic city, Hosur Road, Bangalore-560100, India. manusekhar1975@gmail.com.
authors: Lakshmi Narasu
authors: LN
authors: Mangamoori
mesh_terms: D000818:Animals; D001665:Binding Sites / Q000187:drug effects*; D020134:Catalytic Domain / Q000187:drug effects*; D003001:Cloning, Molecular; D018360:Crystallography, X-Ray; D003924:Diabetes Mellitus, Type 2 / Q000628:therapy; D051379:Mice; D018345:Mice, Knockout; D009765:Obesity / Q000628:therapy; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1 / Q000037:antagonists & inhibitors* / Q000235:genetics / Q000648:ultrastructure*
chemical_list: D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1; C516609:Ptpn1 protein, mouse