4A7B

MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR CMPD22

4A7B の概要

• エントリーDOI: 10.2210/pdb4a7b/pdb
• 関連するPDBエントリー: 1EUB 1FLS 1FM1 1PEX 1UC1 1XUC 1XUD 1XUR 1YOU 1ZTQ 2D1N 2YIG 3ZXH 456C 830C
• 分子名称: COLLAGENASE 3, N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide, ACETOHYDROXAMIC ACID, ... (9 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: Secreted, extracellular space, extracellular matrix : P45452
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 39839.79

構造登録者

Hargreaves, D.,Gerhardt, S. (登録日: 2011-11-11, 公開日: 2011-12-21, 最終更新日: 2024-05-08)

主引用文献

De Savi, C.,Morley, A.D.,Nash, I.,Karoutchi, G.,Page, K.,Ting, A.,Gerhardt, S.
Lead Optimisation of Selective Non-Zinc Binding Inhibitors of Mmp13. Part 2.
Bioorg.Med.Chem.Lett., 22:271-, 2012

PubMed Abstract: Directed screening has identified a novel series of non-zinc binding MMP13 inhibitors that possess good levels of activity whilst demonstrating excellent selectivity over related MMPs. A lead optimisation campaign has delivered compounds with enhanced MMP13 potency, good selectivity and acceptable bioavailability profiles leading to a predicted twice-a-day dosing regimen in man.

PubMed: 22153941
DOI: 10.1016/J.BMCL.2011.11.034

実験手法

X-RAY DIFFRACTION (2.2 Å)