5F00

CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

5F00 の概要

• エントリーDOI: 10.2210/pdb5f00/pdb
• 関連するPDBエントリー: 5EZX 5EZZ
• 分子名称: Beta-secretase 1, SODIUM ION, DIMETHYL SULFOXIDE, ... (5 entities in total)
• 機能のキーワード: protease inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Membrane; Single-pass type I membrane protein: P56817
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 43902.85

構造登録者

Banner, D.,Benz, J.,Stihle, M.,Kuglstatter, A. (登録日: 2015-11-27, 公開日: 2016-02-24, 最終更新日: 2024-11-20)

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

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

実験手法

X-RAY DIFFRACTION (1.95 Å)