9BHN
Solution NMR structure of halichondamide A, a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki
Summary for 9BHN
| Entry DOI | 10.2210/pdb9bhn/pdb |
| NMR Information | BMRB: 31170 |
| Descriptor | Halichondamide A (1 entity in total) |
| Functional Keywords | natural product, marine sponge, cyclic peptide, biosynthetic protein |
| Biological source | Halichondria bowerbanki |
| Total number of polymer chains | 1 |
| Total formula weight | 1326.67 |
| Authors | Agarwal, V.,McShan, A.C.,Zhong, W. (deposition date: 2024-04-21, release date: 2024-08-21, Last modification date: 2024-11-06) |
| Primary citation | Zhong, W.,Olugbami, J.O.,Rathakrishnan, P.,Mohanty, I.,Moore, S.G.,Garg, N.,Oyelere, A.K.,Turner, T.L.,McShan, A.C.,Agarwal, V. Discovery and Folding Dynamics of a Fused Bicyclic Cysteine Knot Undecapeptide from the Marine Sponge Halichondria bowerbanki. J.Org.Chem., 89:12748-12752, 2024 Cited by PubMed Abstract: We describe the discovery and structure of an undecapeptide natural product from a marine sponge, termed halichondamide A, that is morphed into a fused bicyclic ring topology via two disulfide bonds. Molecular dynamics simulations allow us to posit that the installation of one disulfide bond biases the intermediate peptide conformation and predisposes the formation of the second disulfide bond. The natural product was found to be mildly cytotoxic against liver and breast cancer cell lines. PubMed: 39189383DOI: 10.1021/acs.joc.4c01104 PDB entries with the same primary citation |
| Experimental method | SOLUTION NMR |
Structure validation
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