3I7G

MMP-13 in complex with a non zinc-chelating inhibitor

3I7G の概要

• エントリーDOI: 10.2210/pdb3i7g/pdb
• 関連するPDBエントリー: 3I7I
• 分子名称: Collagenase 3, ZINC ION, CALCIUM ION, ... (6 entities in total)
• 機能のキーワード: protease, calcium, collagen degradation, disease mutation, disulfide bond, extracellular matrix, glycoprotein, hydrolase, metal-binding, metalloprotease, polymorphism, secreted, zinc, zymogen
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Secreted, extracellular space, extracellular matrix (Probable): P45452
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 39439.78

構造登録者

Farrow, N.A. (登録日: 2009-07-08, 公開日: 2009-09-01, 最終更新日: 2024-02-21)

主引用文献

Heim-Riether, A.,Taylor, S.J.,Liang, S.,Gao, D.A.,Xiong, Z.,Michael August, E.,Collins, B.K.,Farmer, B.T.,Haverty, K.,Hill-Drzewi, M.,Junker, H.D.,Mariana Margarit, S.,Moss, N.,Neumann, T.,Proudfoot, J.R.,Keenan, L.S.,Sekul, R.,Zhang, Q.,Li, J.,Farrow, N.A.
Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Bioorg.Med.Chem.Lett., 19:5321-5324, 2009

PubMed Abstract: Discovery and optimization of potency and selectivity of a non-Zn-chelating MMP-13 inhibitor with the aid of protein co-crystal structural information is reported. This inhibitor was observed to have a binding mode distinct from previously published MMP-13 inhibitors. Potency and selectivity were improved by extending the hit structure out from the active site into the S1' pocket.

PubMed: 19692239
DOI: 10.1016/j.bmcl.2009.07.151

実験手法

X-RAY DIFFRACTION (1.95 Å)