4lrr | pdb_00004lrr

Ternary complex between E. coli thymidylate synthase, dUMP, and F9

spinqualitylabelsall models 4lrr, resolution 2.41Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4lrr is a 1 chain structure with sequence from Eco57. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: CF9, SO4, UMP NonStd Res: ACE, SCH Related: 4lrp Gene: thyA (ECO57) Activity: Thymidylate synthase, with EC number 2.1.1.45 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function [TYSY_ECO57] Provides the sole de novo source of dTMP for DNA biosynthesis (By similarity). Publication Abstract from PubMed Thymidylate synthase (TS) is a target for antifolate-based chemotherapies of microbial and human diseases. Here, ligand-based, synthetic and X-ray crystallography studies led to the discovery of 6-(3-cyanobenzoyloxy)-2-oxo-2H-naphto[1,8-bc]furan, a novel inhibitor with a Ki of 310 nM against Pneumocystis carinii TS. The X-ray ternary complex with Escherichia coli TS revealed, for the first time, displacement of the substrate towards the dimeric protein interface, thus providing new opportunities for further design of specific inhibitors of microbial pathogens. 2'-deoxyuridine-5'-monophosphate substrate displacement in thymidylate synthase through 6-hydroxy-2H-naphtho[1,8-bc]furan-2-one derivatives.,Ferrari S, Calo S, Leone R, Luciani R, Costantino L, Sammak S, Di Pisa F, Pozzi C, Mangani S, Costi MP J Med Chem. 2013 Oct 22. PMID:24147825 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Thymidylate synthase

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