4Z69

Human serum albumin complexed with palmitic acid and diclofenac

4Z69 の概要

• エントリーDOI: 10.2210/pdb4z69/pdb
• 関連するPDBエントリー: 1DIF
• 分子名称: Serum albumin, PENTADECANOIC ACID, PALMITIC ACID, ... (5 entities in total)
• 機能のキーワード: diclofenac, complex, transport protein
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Secreted: P02768
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 136807.11

構造登録者

Zhang, Y.,Yang, F. (登録日: 2015-04-04, 公開日: 2016-01-27, 最終更新日: 2024-10-23)

主引用文献

Zhang, Y.,Lee, P.,Liang, S.,Zhou, Z.,Wu, X.,Yang, F.,Liang, H.
Structural basis of non-steroidal anti-inflammatory drug diclofenac binding to human serum albumin.
Chem.Biol.Drug Des., 86:1178-1184, 2015

PubMed Abstract: Human serum albumin (HSA) is the most abundant protein in plasma, which plays a central role in drug pharmacokinetics because most compounds bound to HSA in blood circulation. To understand binding characterization of non-steroidal anti-inflammatory drugs to HSA, we resolved the structure of diclofenac and HSA complex by X-ray crystallography. HSA-palmitic acid-diclofenac structure reveals two distinct binding sites for three diclofenac in HSA. One diclofenac is located at the IB subdomain, and its carboxylate group projects toward polar environment, forming hydrogen bond with one water molecule. The other two diclofenac molecules cobind in big hydrophobic cavity of the IIA subdomain without interactive association. Among them, one binds in main chamber of big hydrophobic cavity, and its carboxylate group forms hydrogen bonds with Lys199 and Arg218, as well as one water molecule, whereas another diclofenac binds in side chamber, its carboxylate group projects out cavity, forming hydrogen bond with Ser480.

PubMed: 25958880
DOI: 10.1111/cbdd.12583

実験手法

X-RAY DIFFRACTION (2.187 Å)