3Q30
Human Squalene synthase in complex with (2R,3R)-2-Carboxymethoxy-3-[5-(2-naphthalenyl)pentyl]aminocarbonyl-3-[5-(2-naphthalenyl)pentyloxy]propionic acid
Summary for 3Q30
| Entry DOI | 10.2210/pdb3q30/pdb |
| Related | 3ASX 3Q2Z |
| Descriptor | Squalene synthase, MAGNESIUM ION, (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid, ... (5 entities in total) |
| Functional Keywords | isoprene biosynthesis, lipid synthesis, multifunctional enzyme, oxidoreductase, steroid biosynthesis, sterol biosynthesis, transferase-transferase inhibitor complex, transferase/transferase inhibitor |
| Biological source | Homo sapiens (human) |
| Cellular location | Endoplasmic reticulum membrane; Multi-pass membrane protein: P37268 |
| Total number of polymer chains | 1 |
| Total formula weight | 39909.99 |
| Authors | Suzuki, M.,Shimizu, H.,Katakura, S.,Yamazaki, K.,Higashihashi, N.,Ichikawa, M.,Yokomizo, A.,Itoh, M.,Sugita, K.,Usui, H. (deposition date: 2010-12-21, release date: 2011-12-21, Last modification date: 2023-11-01) |
| Primary citation | Ichikawa, M.,Yokomizo, A.,Itoh, M.,Sugita, K.,Usui, H.,Shimizu, H.,Suzuki, M.,Terayama, K.,Kanda, A. Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors Bioorg.Med.Chem., 19:1930-1949, 2011 Cited by PubMed Abstract: To obtain small and efficient squalene synthase inhibitors, a flexible 2-aminobenzhydrol open form structure was designed and showed potent inhibitory activity comparable to 4,1-benzoxazepin compounds. Further chemical modification led to the discovery of a novel template with a strong squalene synthase inhibitory activity, and its basic structure-activity relationship was revealed. The X-ray crystallographic data of compound 12 bound to the active site of squalene synthase provided an important insight into the binding mode of this alternative template that formed 11-membered ring conformations with an intramolecular hydrogen bond. PubMed: 21353782DOI: 10.1016/j.bmc.2011.01.065 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2 Å) |
Structure validation
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