8FXQ

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

Summary for 8FXQ

Entry DOI	10.2210/pdb8fxq/pdb
Related	1UH7 1UH8 1UH9 6APR
Descriptor	Rhizopuspepsin, ALA-CYS-VAL-LYS, SODIUM ION, ... (5 entities in total)
Functional Keywords	rhizopuspepsin, de novo drug design, peptide inhibitors, hydrolase
Biological source	Rhizopus microsporus var. chinensis More
Total number of polymer chains	4
Total formula weight	70402.94
Authors	Satyshur, K.A.,Rich, D.H.,Ripka, A.S. (deposition date: 2023-01-25, release date: 2023-02-08, Last modification date: 2024-10-09)
Primary citation	Ripka, A.S.,Satyshur, K.A.,Bohacek, R.S.,Rich, D.H. Aspartic protease inhibitors designed from computer-generated templates bind as predicted. Org Lett, 3:2309-2312, 2001 Cited by PubMed Abstract: [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. PubMed: 11463303 DOI: 10.1021/ol016090+ PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.21 Å)

Structure validation