2std

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spinqualitylabelsall models 2std, resolution 2.1Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

SCYTALONE DEHYDRATASE COMPLEXED WITH TIGHT-BINDING INHIBITOR CARPROPAMID

Overview

Scytalone dehydratase is a member of the group of enzymes involved in, fungal melanin biosynthesis in a phytopathogenic fungus, Pyricularia, oryzae, which causes rice blast disease. Carpropamid [(1RS,3SR)-2, 2-dichloro-N-[(R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropa, necarboxamide] is a tight-binding inhibitor of the enzyme. To clarify the, structural basis for tight-binding inhibition, the crystal structure of, the enzyme complexed with carpropamid was analyzed using diffraction data, collected at 100 K. The structural model was refined to a crystallographic, R-factor of 0.180 against reflections up to a resolution of 2.1 A., Carpropamid was bound in a hydrophobic cavity of the enzyme. Three types, of interactions appeared to contribute to the binding. (i) A hydrogen bond, was formed between a chloride atom in the dichloromethylethylcyclopropane, ring of carpropamid and Asn-131 of the enzyme. (ii) The, (chlorophenyl)ethyl group of carpropamid built strong contacts with, Val-75, and this group further formed a cluster of aromatic rings together, with four aromatic residues in the enzyme (Tyr-50, Phe-53, Phe-158, and, Phe-162). (iii) Two hydration water molecules bound to the carboxamide, group of carpropamid, and they were further hydrogen-bonded to Tyr-30, Tyr-50, His-85, and His-110. As a result of interactions between, carpropamid and the phenylalanine residues (Phe-158 and Phe-162) in the, C-terminal region of the enzyme, the C-terminal region completely covered, the inhibitor, ensuring its localization in the cavity.

About this Structure

2STD is a Single protein structure of sequence from Magnaporthe grisea with SO4 and CRP as ligands. Active as Scytalone dehydratase, with EC number 4.2.1.94 Full crystallographic information is available from OCA.

Reference

Cryogenic X-ray crystal structure analysis for the complex of scytalone dehydratase of a rice blast fungus and its tight-binding inhibitor, carpropamid: the structural basis of tight-binding inhibition., Nakasako M, Motoyama T, Kurahashi Y, Yamaguchi I, Biochemistry. 1998 Jul 14;37(28):9931-9. PMID:9665698

Page seeded by OCA on Wed Nov 21 14:03:37 2007