title: Composite aromatic boxes for enzymatic transformations of quaternary ammonium substrates.
abstract: Cation-π interactions to cognate ligands in enzymes have key roles in ligand binding and enzymatic catalysis. We have deciphered the key functional role of both charged and aromatic residues within the choline binding subsite of CTP:phosphocholine cytidylyltransferase and choline kinase from Plasmodium falciparum. Comparison of quaternary ammonium binding site structures revealed a general composite aromatic box pattern of enzyme recognition sites, well distinguished from the aromatic box recognition site of receptors.
authors.affiliation: Department of Applied Biotechnology and Food Science, Budapest University of Technology and Economics, 1111 Budapest (Hungary); Institute of Enzymology, Research Centre of National Sciences, HAS, 1117 Budapest (Hungary). nagy.gergely@ttk.mta.hu.
authors.forename: Gergely N
authors.initials: GN
authors.lastname: Nagy
authors.forename: Lívia
authors.initials: L
authors.lastname: Marton
authors.forename: Alicia
authors.initials: A
authors.lastname: Contet
authors.forename: Olivér
authors.initials: O
authors.lastname: Ozohanics
authors.forename: Laura-Mihaela
authors.initials: LM
authors.lastname: Ardelean
authors.forename: Agnes
authors.initials: A
authors.lastname: Révész
authors.forename: Károly
authors.initials: K
authors.lastname: Vékey
authors.forename: Florin Dan
authors.initials: FD
authors.lastname: Irimie
authors.forename: Henri
authors.initials: H
authors.lastname: Vial
authors.forename: Rachel
authors.initials: R
authors.lastname: Cerdan
authors.forename: Beáta G
authors.initials: BG
authors.lastname: Vértessy
mesh_terms: D001665:Binding Sites; D002797:Choline Kinase / Q000737:chemistry / Q000378:metabolism*; D019916:Choline-Phosphate Cytidylyltransferase / Q000737:chemistry / Q000378:metabolism*; D016778:Malaria, Falciparum / Q000469:parasitology; D008958:Models, Molecular; D010963:Plasmodium falciparum / Q000201:enzymology* / Q000378:metabolism; D011485:Protein Binding; D000644:Quaternary Ammonium Compounds / Q000378:metabolism*
chemical_list: D000644:Quaternary Ammonium Compounds; D002797:Choline Kinase; D019916:Choline-Phosphate Cytidylyltransferase
keywords: cation-π interactions; enzyme catalysis; molecular recognition; quaternary ammonium; structural biology