1q0r

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spinqualitylabelsall models 1q0r, resolution 1.45Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

Crystal structure of aclacinomycin methylesterase (RdmC) with bound product analogue, 10-decarboxymethylaclacinomycin T (DcmaT)

Overview

Aclacinomycin methylesterase (RdmC) is one of the tailoring enzymes that, modify the aklavinone skeleton in the biosynthesis of anthracyclines in, Streptomyces species. The crystal structures of this enzyme from, Streptomyces purpurascens in complex with the product analogues, 10-decarboxymethylaclacinomycin T and 10-decarboxymethylaclacinomycin A, were determined to nominal resolutions of 1.45 and 1.95 A, respectively., RdmC is built up of two domains. The larger alpha/beta domain shows the, common alpha/beta hydrolase fold, whereas the smaller domain is, alpha-helical. The active site and substrate binding pocket are located at, the interface between the two domains. Decarboxymethylaclacinomycin T and, decarboxymethylaclacinomycin A bind close to the catalytic triad, (Ser102-His276-Asp248) in a hydrophobic pocket, with the sugar moieties, located at the surface of the enzyme. The binding of the ligands is, dominated by hydrophobic interactions, and specificity appears to be, controlled mainly by the shape of the binding pocket rather than through, specific hydrogen bonds. Mechanistic key features consistent with the, structure of complexes of RdmC with product analogues are Ser102 acting as, nucleophile and transition state stabilization by an oxyanion hole formed, by the backbone amides of residues Gly32 and Met103.

About this Structure

1Q0R is a Single protein structure of sequence from Streptomyces purpurascens with AKT, SO4 and 1PE as ligands. Full crystallographic information is available from OCA.

Reference

Crystal structure of aclacinomycin methylesterase with bound product analogues: implications for anthracycline recognition and mechanism., Jansson A, Niemi J, Mantsala P, Schneider G, J Biol Chem. 2003 Oct 3;278(40):39006-13. Epub 2003 Jul 23. PMID:12878604

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