9OXQ
X-ray crystal structure of Beta-Barrel forming peptide macrocycle
Summary for 9OXQ
| Entry DOI | 10.2210/pdb9oxq/pdb |
| Descriptor | MC4H (ORN)WFHSH(ORN)FIH(SAR)H peptide macrocycle, MC4H (ORN)FIH(SAR)H(ORN)WFHSH peptide macrocycle, SULFATE ION, ... (4 entities in total) |
| Functional Keywords | macrocycle, beta-barrel, beta-sheet, de novo protein |
| Biological source | synthetic construct More |
| Total number of polymer chains | 8 |
| Total formula weight | 12982.50 |
| Authors | Dang, V.T.,Nguyen, A. (deposition date: 2025-06-04, release date: 2025-06-18, Last modification date: 2026-02-11) |
| Primary citation | Dang, V.T.,Martynowycz, M.W.,McElheny, D.,Nguyen, A.I. beta-barrels from short macrocyclic peptides. Chem.Commun.(Camb.), 62:2304-2308, 2026 Cited by PubMed Abstract: β-Barrels are ubiquitous motifs in protein structures, but the fundamental rules underlying their formation are unclear, and their design remains highly challenging. Small peptides that form barrels are especially scarce. Here, we report barrels with the shortest staves (6 residues, ∼60% of previous record) and smallest shear number ( = 4) so far, formed from 12-residue macrocyclic peptides. The miniature barrel has anomalous structural features, demonstrated by solution phase and crystallographic characterization; there is a pronounced and essential backbone kink imparted by an achiral residue, -methylglycine, as well as four structural water molecules stitching the seams of the barrel. These results provide insights into how extremely short sequences could form barrel assemblies. PubMed: 41489626DOI: 10.1039/d5cc06640a PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.55 Å) |
Structure validation
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