8fxq

The Crystal Sturucture of Rhizopuspepsin with a bound modified peptide inhibitor generated by de novo drug design.

spinqualitylabelsall models 8fxq, resolution 1.21Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8fxq is a 4 chain structure with sequence from Rhizopus microsporus var. chinensis and Synthetic construct. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.21Å Ligands: CHX, NA Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed [reaction: see text] Novel tripeptide-derived peptidomimetics 1, 7ab, and 8ab, inspired by templates generated by the structure-generating program GrowMol, were synthesized, shown to inhibit Rhizopus chinensis pepsin, and found by X-ray crystallography to bind to the enzyme in the GrowMol-predicted mode. Repetitive evaluation of the computer-generated templates for synthetic feasibility and optimal enzyme interactions led to the designed compounds. Aspartic protease inhibitors designed from computer-generated templates bind as predicted.,Ripka AS, Satyshur KA, Bohacek RS, Rich DH Org Lett. 2001 Jul 26;3(15):2309-12. doi: 10.1021/ol016090+. PMID:11463303 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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