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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DOI10.2210/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
Rudolph, M.G.,Ehler, A. (登録日: 2015-10-21, 公開日: 2016-03-09, 最終更新日: 2024-05-08)
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: 26878596
DOI: 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)
構造検証レポート
Validation report summary of 5edc
検証レポート(詳細版)ダウンロードをダウンロード

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件を2025-08-06に公開中

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