title: Structure of EstA esterase from psychrotrophic Pseudoalteromonas sp. 643A covalently inhibited by monoethylphosphonate.
abstract: The crystal structure of the esterase EstA from the cold-adapted bacterium Pseudoalteromonas sp. 643A was determined in a covalently inhibited form at a resolution of 1.35 A. The enzyme has a typical SGNH hydrolase structure consisting of a single domain containing a five-stranded beta-sheet, with three helices at the convex side and two helices at the concave side of the sheet, and is ornamented with a couple of very short helices at the domain edges. The active site is located in a groove and contains the classic catalytic triad of Ser, His and Asp. In the structure of the crystal soaked in diethyl p-nitrophenyl phosphate (DNP), the catalytic serine is covalently connected to a phosphonate moiety that clearly has only one ethyl group. This is the only example in the Protein Data Bank of a DNP-inhibited enzyme with covalently bound monoethylphosphate.
authors.affiliation: Synchrotron Radiation Research Section, MCL, National Cancer Institute, Argonne National Laboratory, Argonne, IL 60439, USA.
authors.forename: Anna
authors.initials: A
authors.lastname: Brzuszkiewicz
authors.forename: Elzbieta
authors.initials: E
authors.lastname: Nowak
authors.forename: Zbigniew
authors.initials: Z
authors.lastname: Dauter
authors.forename: Mirosława
authors.initials: M
authors.lastname: Dauter
authors.forename: Hubert
authors.initials: H
authors.lastname: Cieśliński
authors.forename: Anna
authors.initials: A
authors.lastname: Długołecka
authors.forename: Józef
authors.initials: J
authors.lastname: Kur
mesh_terms: D000595:Amino Acid Sequence; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D002265:Carboxylic Ester Hydrolases / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000494:pharmacology*; D008969:Molecular Sequence Data; D063065:Organophosphonates / Q000494:pharmacology*; D009943:Organophosphorus Compounds / Q000494:pharmacology*; D010170:Palmitoyl-CoA Hydrolase / Q000737:chemistry; D017433:Protein Structure, Secondary; D031161:Pseudoalteromonas / Q000201:enzymology*; D016415:Sequence Alignment; D055672:Static Electricity
chemical_list: D001426:Bacterial Proteins; D004791:Enzyme Inhibitors; D063065:Organophosphonates; D009943:Organophosphorus Compounds; D002265:Carboxylic Ester Hydrolases; C098953:EstA protein, bacteria; D010170:Palmitoyl-CoA Hydrolase; C545296:ethyl phosphonate