2WJP

CRYSTAL STRUCTURE OF MURD LIGASE IN COMPLEX WITH D-GLU CONTAINING RHODANINE INHIBITOR

Summary for 2WJP

• Entry DOI: 10.2210/pdb2wjp/pdb
• Related: 1E0D 1EEH 1UAG 2JFF 2JFG 2JFH 2UAG 2UUO 2UUP 2VTD 2VTE 3UAG 4UAG
• Descriptor: UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE, N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutamic acid, DIMETHYL SULFOXIDE, ... (7 entities in total)
• Functional Keywords: peptidoglycan synthesis, cell wall biogenesis/degradation, cell cycle, cell division, ligase, cell shape synthesis
• Biological source: ESCHERICHIA COLI DH5[ALPHA]
• Cellular location: Cytoplasm: P14900
• Total number of polymer chains: 1
• Total formula weight: 48638.31

Authors

Tomasic, T.,Zidar, N.,Sink, R.,Kovac, A.,Rupnik, V.,Turk, S.,Contreras-Martel, C.,Dessen, A.,Blanot, D.,Muller-Premru, M.,Gobec, S.,Zega, A.,Peterlin-Masic, L.,Kikelj, D. (deposition date: 2009-05-28, release date: 2010-08-25, Last modification date: 2023-12-13)

Primary citation

Zidar, N.,Tomasic, T.,Sink, R.,Rupnik, V.,Kovac, A.,Turk, S.,Patin, D.,Blanot, D.,Contreras Martel, C.,Dessen, A.,Muller Premru, M.,Zega, A.,Gobec, S.,Peterlin Masic, L.,Kikelj, D.
Discovery of Novel 5-Benzylidenerhodanine and 5-Benzylidenethiazolidine-2,4-Dione Inhibitors of Murd Ligase.
J.Med.Chem., 53:6584-, 2010

PubMed Abstract: We have designed, synthesized, and evaluated 5-benzylidenerhodanine- and 5-benzylidenethiazolidine-2,4-dione-based compounds as inhibitors of bacterial enzyme MurD with E. coli IC(50) in the range 45-206 μM. The high-resolution crystal structure of MurD in complex with (R,Z)-2-(3-[{4-([2,4-dioxothiazolidin-5-ylidene]methyl)phenylamino}methyl)benzamido)pentanedioic acid [(R)-32] revealed details of the binding mode of the inhibitor within the active site and provides a good foundation for structure-based design of a novel generation of MurD inhibitors.

PubMed: 20804196
DOI: 10.1021/JM100285G

Experimental method

X-RAY DIFFRACTION (1.6 Å)