2KP8
Ligand bound to a model peptide that mimics the open fusogenic form
Summary for 2KP8
| Entry DOI | 10.2210/pdb2kp8/pdb |
| Descriptor | Model peptide, 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid (2 entities in total) |
| Functional Keywords | protein/ligand, unknown function |
| Biological source | Escherichia coli |
| Total number of polymer chains | 3 |
| Total formula weight | 25057.00 |
| Authors | Olejniczak, E.T. (deposition date: 2009-10-09, release date: 2010-01-19, Last modification date: 2024-05-22) |
| Primary citation | Stewart, K.D.,Huth, J.R.,Ng, T.I.,McDaniel, K.,Hutchinson, R.N.,Stoll, V.S.,Mendoza, R.R.,Matayoshi, E.D.,Carrick, R.,Mo, H.,Severin, J.,Walter, K.,Richardson, P.L.,Barrett, L.W.,Meadows, R.,Anderson, S.,Kohlbrenner, W.,Maring, C.,Kempf, D.J.,Molla, A.,Olejniczak, E.T. Non-peptide entry inhibitors of HIV-1 that target the gp41 coiled coil pocket. Bioorg.Med.Chem.Lett., 20:612-617, 2010 Cited by PubMed Abstract: The ectodomain of HIV-1 gp41 mediates the fusion of viral and host cellular membranes. The peptide-based drug Enfuvirtide(1) is precedent that antagonists of this fusion activity may act as anti HIV-agents. Here, NMR screening was used to discover non-peptide leads against this target and resulted in the discovery of a new benzamide 1 series. This series is non-peptide, low molecular weight, and analogs have activity in a cell fusion assay with EC50 values ranging 3-41microM. Structural work on the gp41/benzamide 1 complex was determined by NMR spectroscopy using a designed model peptide system that mimics an open pocket of the fusogenic form of the protein. PubMed: 20004576DOI: 10.1016/j.bmcl.2009.11.076 PDB entries with the same primary citation |
| Experimental method | SOLUTION NMR |
Structure validation
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