4DM3

Crystal structure of human PNMT in complex adohcy, resorcinol and imidazole

4DM3 の概要

• エントリーDOI: 10.2210/pdb4dm3/pdb
• 分子名称: Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, RESORCINOL, ... (5 entities in total)
• 機能のキーワード: transferase
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 64819.15

構造登録者

Nair, P.C.,Malde, A.K.,Mark, A.E. (登録日: 2012-02-06, 公開日: 2012-04-25, 最終更新日: 2024-11-27)

主引用文献

Nair, P.C.,Malde, A.K.,Drinkwater, N.,Mark, A.E.
Missing fragments: detecting cooperative binding in fragment-based drug design.
ACS Med Chem Lett, 3:322-326, 2012

PubMed Abstract: The aim of fragment-based drug design (FBDD) is to identify molecular fragments that bind to alternate subsites within a given binding pocket leading to cooperative binding when linked. In this study, the binding of fragments to human phenylethanolamine N-methyltransferase is used to illustrate how (a) current protocols may fail to detect fragments that bind cooperatively, (b) theoretical approaches can be used to validate potential hits, and (c) apparent false positives obtained when screening against cocktails of fragments may in fact indicate promising leads.

PubMed: 24900472
DOI: 10.1021/ml300015u

実験手法

X-RAY DIFFRACTION (2.4001 Å)