5TVY
Computationally Designed Fentanyl Binder - Fen49
Summary for 5TVY
| Entry DOI | 10.2210/pdb5tvy/pdb |
| Related | 5TVV |
| Descriptor | Endo-1,4-beta-xylanase A, 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL (3 entities in total) |
| Functional Keywords | computational design, fentanyl, hydrolase |
| Biological source | Bacillus subtilis (strain 168) |
| Total number of polymer chains | 2 |
| Total formula weight | 41967.77 |
| Authors | Bick, M.J.,Greisen, P.J.,Morey, K.J.,Antunes, M.S.,La, D.,Sankaran, B.,Reymond, L.,Johnsson, K.,Medford, J.I.,Baker, D. (deposition date: 2016-11-10, release date: 2017-10-04, Last modification date: 2024-04-03) |
| Primary citation | Bick, M.J.,Greisen, P.J.,Morey, K.J.,Antunes, M.S.,La, D.,Sankaran, B.,Reymond, L.,Johnsson, K.,Medford, J.I.,Baker, D. Computational design of environmental sensors for the potent opioid fentanyl. Elife, 6:-, 2017 Cited by PubMed Abstract: We describe the computational design of proteins that bind the potent analgesic fentanyl. Our approach employs a fast docking algorithm to find shape complementary ligand placement in protein scaffolds, followed by design of the surrounding residues to optimize binding affinity. Co-crystal structures of the highest affinity binder reveal a highly preorganized binding site, and an overall architecture and ligand placement in close agreement with the design model. We use the designs to generate plant sensors for fentanyl by coupling ligand binding to design stability. The method should be generally useful for detecting toxic hydrophobic compounds in the environment. PubMed: 28925919DOI: 10.7554/eLife.28909 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1 Å) |
Structure validation
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