1WAX

Protein tyrosine phosphatase 1B with active site inhibitor

1WAX の概要

• エントリーDOI: 10.2210/pdb1wax/pdb
• 関連するPDBエントリー: 1A5Y 1AAX 1BZC 1BZH 1BZJ 1C83 1C84 1C85 1C86 1C87 1C88 1ECV 1EEN 1EEO 1G1F 1G1G 1G1H 1G7F 1G7G 1GFY 1I57 1JF7 1KAK 1KAV 1L8G 1LQF 1NL9 1NNY 1NO6 1NWE 1NWL 1NZ7 1OEM 1OEO 1OES 1OET 1OEU 1OEV 1ONY 1ONZ 1PA1 1PH0 1PTT 1PTU 1PTV 1PTY 1PXH 1PYN 1Q1M 1Q6J 1Q6M 1Q6N 1Q6P 1Q6S 1Q6T 1QXK 1SUG 1T48 1T49 1T4J 1XBO 2HNP 2HNQ
• 分子名称: PROTEIN-TYROSINE PHOSPHATASE, MAGNESIUM ION, [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,, ... (4 entities in total)
• 機能のキーワード: acetylation, hydrolase, phosphorylation, protein tyrosine phosphatase, inhibitors
• 由来する生物種: HOMO SAPIENS (HUMAN)
• 細胞内の位置: Endoplasmic reticulum membrane ; Peripheral membrane protein ; Cytoplasmic side : P18031
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 37584.13

構造登録者

Hartshorn, M.J.,Murray, C.W.,Cleasby, A.,Frederickson, M.,Tickle, I.J.,Jhoti, H. (登録日: 2004-10-28, 公開日: 2005-01-27, 最終更新日: 2023-12-13)

主引用文献

Hartshorn, M.J.,Murray, C.W.,Cleasby, A.,Frederickson, M.,Tickle, I.J.,Jhoti, H.
Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48:403-, 2005

PubMed Abstract: Fragment screening offers an alternative to traditional screening for discovering new leads in drug discovery programs. This paper describes a fragment screening methodology based on high throughput X-ray crystallography. The method is illustrated against five proteins (p38 MAP kinase, CDK2, thrombin, ribonuclease A, and PTP1B). The fragments identified have weak potency (>100 microM) but are efficient binders relative to their size and may therefore represent suitable starting points for evolution to good quality lead compounds. The examples illustrate that a range of molecular interactions (i.e., lipophilic, charge-charge, neutral hydrogen bonds) can drive fragment binding and also that fragments can induce protein movement. We believe that the method has great potential for the discovery of novel lead compounds against a range of targets, and the companion paper illustrates how lead compounds have been identified for p38 MAP kinase starting from fragments such as those described in this paper.

PubMed: 15658854
DOI: 10.1021/JM0495778

実験手法

X-RAY DIFFRACTION (2.2 Å)