6SZG

Acinetobacter baumannii undecaprenyl pyrophosphate synthase (AB-UppS) in complex with GR839 and GSK513

Summary for 6SZG

• Entry DOI: 10.2210/pdb6szg/pdb
• Descriptor: Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific), 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid, (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone, ... (5 entities in total)
• Functional Keywords: inhibitor complex, transferase
• Biological source: Acinetobacter baumannii
• Total number of polymer chains: 2
• Total formula weight: 62255.70

Authors

Thorpe, J.H. (deposition date: 2019-10-02, release date: 2020-01-22, Last modification date: 2024-01-24)

Primary citation

Thorpe, J.H.,Wall, I.D.,Sinnamon, R.H.,Taylor, A.N.,Stavenger, R.A.
Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 76:40-46, 2020

PubMed Abstract: Direct soaking of protein crystals with small-molecule fragments grouped into complementary clusters is a useful technique when assessing the potential of a new crystal system to support structure-guided drug discovery. It provides a robustness check prior to any extensive crystal screening, a double check for assay binding cutoffs and structural data for binding pockets that may or may not be picked out in assay measurements. The structural output from this technique for three novel fragment molecules identified to bind to the antibacterial target Acinetobacter baumannii undecaprenyl pyrophosphate synthase are reported, and the different physicochemical requirements of a successful antibiotic are compared with traditional medicines.

PubMed: 31929185
DOI: 10.1107/S2053230X19017199

Experimental method

X-RAY DIFFRACTION (1.84 Å)