1aec

CRYSTAL STRUCTURE OF ACTINIDIN-E-64 COMPLEX+

spinqualitylabelsall models 1aec, resolution 1.86Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 1aec is a 1 chain structure with sequence from Actinidia chinensis. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: E64 Activity: Actinidain, with EC number 3.4.22.14 Resources: FirstGlance, OCA, RCSB, PDBsum Function [ACTN_ACTCH] Cysteine protease responsible for the cleavage of kiwellin into kissper and KiTH. Evolutionary Conservation Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf. Publication Abstract from PubMed E-64, 1-(L-trans-epoxysuccinylleucylamino)-4-guanidinobutane, is a potent and highly selective irreversible inhibitor of cysteine proteases. The crystal structure of a complex of actinidin and E-64 has been determined at 1.86-A resolution by using the difference Fourier method and refined to an R-factor of 14.5%. The electron density map clearly shows that the C2 atom of the E-64 epoxide ring is covalently bonded to the S atom of the active-site cysteine 25. The charged carboxyl group of E-64 forms four H-bonds with the protein and thus may play an important role in favorably positioning the inhibitor molecule for nucleophilic attack by the active-site thiolate anion. The interaction features between E-64 and actinidin are very similar to those seen in the papain-E-64 complex; however, the amino-4-guanidinobutane group orients differently. The crystals of the actinidin-E-64 complex diffracted much better than the papain-E-64 complex, and consequently the present study provides more precise geometrical information on the binding of the inhibitor. Moreover, this study provides yet another confirmation that the binding of E-64 is at the S subsites and not at the S' subsites as has been previously proposed. The original actinidin structure has been revised using the new cDNA sequence information. Crystal structure of an actinidin-E-64 complex.,Varughese KI, Su Y, Cromwell D, Hasnain S, Xuong NH Biochemistry. 1992 Jun 9;31(22):5172-6. PMID:1606141 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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