5EDC
human FABP4 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid at 1.29A
5EDC の概要
エントリーDOI | 10.2210/pdb5edc/pdb |
分子名称 | Fatty acid-binding protein, adipocyte, 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid, SULFATE ION, ... (4 entities in total) |
機能のキーワード | lipid binding protein, fatty acid binding protein, cytoplasm, lipid-binding, transport, protein binding |
由来する生物種 | Homo sapiens (Human) |
細胞内の位置 | Cytoplasm: P15090 |
タンパク質・核酸の鎖数 | 1 |
化学式量合計 | 15466.01 |
構造登録者 | |
主引用文献 | 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 主引用文献が同じPDBエントリー |
実験手法 | X-RAY DIFFRACTION (1.29 Å) |
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