5AI4

ligand complex structure of soluble epoxide hydrolase

5AI4 の概要

• エントリーDOI: 10.2210/pdb5ai4/pdb
• 関連するPDBエントリー: 5AHX 5AI0 5AI5 5AI6 5AI8 5AI9 5AIA 5AIB 5AIC
• 分子名称: BIFUNCTIONAL EPOXIDE HYDROLASE 2, DIMETHYL SULFOXIDE, GLYCEROL, ... (5 entities in total)
• 機能のキーワード: hydrolase
• 由来する生物種: HOMO SAPIENS (HUMAN)
• 細胞内の位置: Cytoplasm: P34913
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 63025.78

構造登録者

Oster, L.,Tapani, S.,Xue, Y.,Kack, H. (登録日: 2015-02-12, 公開日: 2015-05-13, 最終更新日: 2024-01-10)

主引用文献

Oster, L.,Tapani, S.,Xue, Y.,Kack, H.
Successful Generation of Structural Information for Fragment-Based Drug Discovery.
Drug Discov Today, 20:1104-, 2015

PubMed Abstract: Fragment-based drug discovery relies upon structural information for efficient compound progression, yet it is often challenging to generate structures with bound fragments. A summary of recent literature reveals that a wide repertoire of experimental procedures is employed to generate ligand-bound crystal structures successfully. We share in-house experience from setting up and executing fragment crystallography in a project that resulted in 55 complex structures. The ligands span five orders of magnitude in affinity and the resulting structures are made available to be of use, for example, for development of computational methods. Analysis of the results revealed that ligand properties such as potency, ligand efficiency (LE) and, to some degree, clogP influence the success of complex structure generation.

PubMed: 25931264
DOI: 10.1016/J.DRUDIS.2015.04.005

実験手法

X-RAY DIFFRACTION (1.93 Å)