3R0I

IspC in complex with an N-methyl-substituted hydroxamic acid

Summary for 3R0I

• Entry DOI: 10.2210/pdb3r0i/pdb
• Related: 1K5H 1ONP 1Q0L
• Descriptor: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, MANGANESE (II) ION, {(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid, ... (4 entities in total)
• Functional Keywords: antimalarial agents, inhibitors, ispc, non-mevalonate pathway, rossmann fold, reductoisomerase of desoxy-xylulose-5p to methyl-erythritol-3p, nadph, mn, reverse hydroxamic acid ligand binding, cytosol, oxidoreductase-antibiotic complex, oxidoreductase/antibiotic
• Biological source: Escherichia coli K-12
• Total number of polymer chains: 2
• Total formula weight: 90403.08

Authors

Behrendt, C.T.,Kunfermann, A.,Illarionova, V.,Matheeussen, A.,Pein, M.K.,Graewert, T.,Bacher, A.,Eisenreich, W.,Illarionov, B.,Fischer, M.,Maes, L.,Groll, M.,Kurz, T. (deposition date: 2011-03-08, release date: 2011-09-07, Last modification date: 2023-09-13)

Primary citation

Behrendt, C.T.,Kunfermann, A.,Illarionova, V.,Matheeussen, A.,Pein, M.K.,Grawert, T.,Kaiser, J.,Bacher, A.,Eisenreich, W.,Illarionov, B.,Fischer, M.,Maes, L.,Groll, M.,Kurz, T.
Reverse Fosmidomycin Derivatives against the Antimalarial Drug Target IspC (Dxr).
J.Med.Chem., 54:6796-6802, 2011

PubMed Abstract: Reverse hydroxamate-based inhibitors of IspC, a key enzyme of the non-mevalonate pathway of isoprenoid biosynthesis and a validated antimalarial target, were synthesized and biologically evaluated. The binding mode of one derivative in complex with EcIspC and a divalent metal ion was clarified by X-ray analysis. Pilot experiments have demonstrated in vivo potential.

PubMed: 21866890
DOI: 10.1021/jm200694q

Experimental method

X-RAY DIFFRACTION (2.1 Å)