5EZX
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone
Summary for 5EZX
| Entry DOI | 10.2210/pdb5ezx/pdb |
| Descriptor | Beta-secretase 1, [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone, SODIUM ION, ... (5 entities in total) |
| Functional Keywords | protease inhibitor, hydrolase, hydrolase inhibitor complex, hydrolase-inhibitor complex, hydrolase/inhibitor |
| Biological source | Homo sapiens (Human) |
| Cellular location | Membrane; Single-pass type I membrane protein: P56817 |
| Total number of polymer chains | 1 |
| Total formula weight | 43943.81 |
| Authors | Banner, D.,Benz, J.,Stihle, M.,Kuglstatter, A. (deposition date: 2015-11-27, release date: 2016-02-24, Last modification date: 2024-10-09) |
| Primary citation | Kuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M. A Real-World Perspective on Molecular Design. J.Med.Chem., 59:4087-4102, 2016 Cited by PubMed Abstract: We present a series of small molecule drug discovery case studies where computational methods were prospectively employed to impact Roche research projects, with the aim of highlighting those methods that provide real added value. Our brief accounts encompass a broad range of methods and techniques applied to a variety of enzymes and receptors. Most of these are based on judicious application of knowledge about molecular conformations and interactions: filling of lipophilic pockets to gain affinity or selectivity, addition of polar substituents, scaffold hopping, transfer of SAR, conformation analysis, and molecular overlays. A case study of sequence-driven focused screening is presented to illustrate how appropriate preprocessing of information enables effective exploitation of prior knowledge. We conclude that qualitative statements enabling chemists to focus on promising regions of chemical space are often more impactful than quantitative prediction. PubMed: 26878596DOI: 10.1021/acs.jmedchem.5b01875 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
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