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A. Jalila

Dr. A. jalila Simaan's picture
A. Jalila
AMU iSm2 Service 342
Campus Scientifique de St Jérôme
Marseille cedex 20

Phone number
0491 28 84 40

Career path
2016: CNRS director
2002: CNRS researcher in Marseille
2000-2001 : Postdoc in Raman Spectroscopy with Prof. Peter Hildebrandt/ Max Planck Institut für Strahlenchemie, Mülheim / Ruhr (Allemagne) et à Instituto de Tecnológia Química e Biológica, Oeiras (Portugal)
1997-2000 : PhD in Bio-inorganique chemistry, Paris-Sud University (Orsay) / Prof Jean-Jacques GIRERD and Frédéric Banse
1996 :«Agrégation externe de Sciences Physiques Option Chimie ».
1993 -1997: Student at the « Ecole Normale Supérieure de Cachan »  Chemistry department. Physical Chemistry studies at Université Paris-Sud, Orsay.
Research themes

Copper containing Monooxygenases enzymes and model complexes

In collaboration with Marius Réglier, Christophe Decroos, Bruno Faure, Maylis Orio (iSm2/BiosCiences)
Current PhD students: Alessia Munzone (with C. Decroos, 2017-) & Rogelio Gomez Pineiro (with M. Orio, 2018-)

Copper containing Monooxygenases couple dioxygen reductive activation to oxygen atom transfer into a substrate's C-H bond. Copper Monooxygenases display active sites of diverse nuclearities and structures. We are interested in several monooxygenases and in particular, in Lytic Polysaccharide Monooxygenases or LPMOs, mononuclear copper-containing enzymes that boost recalcitrant polysaccharide degradation (biomass) via oxidative pathways. LPMO possess a rare coordination motif: the N-terminal histidine is bound to the copper ion via both its imidazole ring and the amino terminal group (Histidine-brace motif).

Our studies are centered on  :

  • Understanding the mechanism of enzymatic systems (e.g. LPMOs)
  • Preparing copper-containing bio-inspired models and trapping reaction intermediates
  • Performing water oxidation/activation with copper complexes

External collaborations: Dr. Catherine Belle, Dr. Hélène Jamet and Dr. Aurore Thibon-Pourret (Université Grenoble-Alpes / CNRS); Dr. Nicolas Le Poul (Université de Bretagne Occidentale, CNRS); Prof. Ivan Castillo (UNAM, Mexico, ECOS-Nord project);

ACC Oxidase, a non-heme iron(II) enzyme

PhD student (past): Dr. Eugénie Fournier (with Prof. V. Belle, 2015-2018)

The plant hormone ethylene is essential for many aspects of plant life germination, senescence, fruit ripening and defense mechanisms. Ethylene is directly biosynthesized from 1-aminocyclopropane carboxylic acid (ACC), a metabolite of methionine. This step is catalyzed by ACC Oxidase a non-heme iron(II) containing enzyme. The conversion of ACC into ethylene requires the presence of ferrous ions, dioxygen and ascorbate. In addition, ACCO also requires the presence of CO2 (or HCO3-) for activity.

The crystallographic structures revealed a coeur folded in beta barrel that contains the active site. The iron(II)  ion is coordinated by the side chains of 2 histidines and one aspartate in a classical facial triad. Although several set of structures have been obtained, there are still question on the active conformation of the enzyme and in particular, that of the C-terminal part (in red on the figure ).Thanks to an interdisciplinary approach we aim at getting more information on this enzyme 

Our studies are centered on:

  • Understanding the mode of action of the enzyme
  • Exploring metal / activity modification
  • Getting information on the active conformation and dynamic of the C-terminal part
  • preparing model complexes

External collaborations: Prof. Valérie Belle and Dr. Marlène Martinho (Université d'Aix-Marseille); Prof. Christian Limberg (Humboldt University, Berlin, Germany); Prof. József Kaizer (University of Pannonia, Veszprém, Hungary); Dr. Wadih Ghattas & Prof. Jean-Pierre Mahy (Université Paris-Saclay)

Publications (59)
ReferenceGraphical Abstracts
Characterization of a bacterial copper‐dependent lytic polysaccharide monooxygenase with an unusual second coordination sphere

Alessia Munzone, Bilal El Kerdi, Mathieu Fanuel, Hélène Rogniaux, David Ropartz, Marius Réglier, Antoine Royant, A. Jalila Simaan, Christophe Decroos, FEBS Journal, 2020. <hal-02467531>
The Hunt for the Closed Conformation of the Fruit‐Ripening Enzyme 1‐Aminocyclopropane‐1‐carboxylic Oxidase: A Combined Electron Paramagnetic Resonance and Molecular Dynamics Study

Eugénie Fournier, Sybille Tachon, Nicholas Fowler, Guillaume Gerbaud, Pascal Mansuelle, Pierre Dorlet, Sam Visser, Valérie Belle, A. Jalila Simaan, Marlène Martinho, Chemistry - A European Journal, 2019. <hal-02303326>
Studying the reactivity of “old” Cu(II) complexes for “novel” anticancer purposes

Quim Peña, Julia Lorenzo, Giuseppe Sciortino, Sergi Rodríguez-Calado, Jean-Didier Maréchal, Pau Bayón, A. Jalila Simaan, Olga Iranzo, Merce Capdevila, Oscar Palacios, Journal of Inorganic Biochemistry, 2019, 195, 51-60. <hal-02106686>
The role of methylation in the copper( ii ) coordination properties of a His-containing decapeptide

Alexandre Hautier, Tiago Carvalho, Daniela Valensin, A. Jalila Simaan, Bruno Faure, Pedro Mateus, Rita Delgado, Olga Iranzo, Dalton Transactions, 2019, 48, 1859-1870. <hal-02106690>
Chemical Modification of 1-Aminocyclopropane Carboxylic Acid (ACC) Oxidase: Cysteine Mutational Analysis, Characterization, and Bioconjugation with a Nitroxide Spin Label

Sybille Tachon, Eugénie Fournier, Christophe Decroos, Pascal Mansuelle, Emilien Etienne, Marc Maresca, Marlène Martinho, Valérie Belle, Thierry Tron, Ariane Jalila Simaan, Molecular Biotechnology, 2019. <hal-02157289>
CuII ‐Containing 1‐Aminocyclopropane Carboxylic Acid Oxidase Is an Efficient Stereospecific Diels–Alderase

Wadih Ghattas, Virginie Dubosclard, Sybille Tachon, Morane Beaumet, Régis Guillot, Marius Réglier, A. Jalila Simaan, Jean‐pierre Mahy, Angewandte Chemie, 2019, 131, 14747-14751. <hal-02299031>
Magneto-Structural and Computational Study of a Tetranuclear Copper Complex Displaying Carbonyl-π Interactions

Amélie Kochem, Bruno Faure, Sylvain Bertaina, Eric Riviere, Michel Giorgi, Marius Réglier, Maylis Orio, A. Jalila Simaan, European Journal of Inorganic Chemistry, 2018, 2018, 5039-5046. <hal-02089367>
Effect of ligand exchange on the one-electron oxidation process of alkoxo or phenoxo bridged binuclear copper(II) complexes

Federica Gennarini, Amélie Kochem, James Isaac, Ali-Taher Mansour, Isidoro López, Yves Le Mest, Aurore Thibon-Pourret, Bruno Faure, Hélène Jamet, Nicolas Le Poul, Catherine Belle, A. Jalila Simaan, Marius Réglier, Inorganica Chimica Acta Reviews, 2018, 56, 4266 - 4271. <hal-01639590>
Electrochemical Water Oxidation and Stereoselective Oxygen Atom Transfer Mediated by a Copper Complex

Maria-Chrysanthi Kafentzi, Raffaello Papadakis, Federica Gennarini, Amélie Kochem, Olga Iranzo, Yves Le Mest, Nicolas Le Poul, Thierry Tron, Bruno Faure, A. Jalila Simaan, Marius Réglier, Chemistry - A European Journal, 2018. <hal-01711795>
Tetranuclear and dinuclear phenoxido bridged copper complexes based on unsymmetrical thiosemicarbazone ligands

J. Isaac, A.-T. Mansour, R. David, A. Kochem, C. Philouze, S. Demeshko, F. Meyer, M. Réglier, A. Jalila Simaan, S. Caldarelli, M. Yemloul, H. Jamet, A. Thibon-Pourret, C. Belle, Dalton Transactions, 2018, 47, 9665-9676. <hal-02089370>


Chapters of books (2)
ReferenceGraphical Abstracts
A. Jalila Simaan, Alda Lisa Concia, Alessia Munzone, Maria-Chrysanthi Kafentzi, Amélie Kochem, et al.. Modeling the Mononuclear Copper Monooxygenase Active Site. Series on Chemistry, Energy and the Environment: Volume 5 Bioinspired Chemistry; From Enzymes to Synthetic Models, pp.185-263, 2019, ⟨10.1142/9789813274440_0008⟩. ⟨hal-02094996⟩
A. Jalila Simaan, Marius Réglier. CHAPTER 20. 1-Aminocyclopropane-1-Carboxylic Acid Oxidase. 2-oxoglutarate-dependent oxygenases RSC Metallobiology Series, 3., pp.425-437, 2015, ⟨10.1039/9781782621959-00425⟩. ⟨hal-02095042⟩