5Y9L

Human kallikrein 7 in complex with 1,3,6-trisubstituted 1,4-diazepane-7-one

5Y9L の概要

• エントリーDOI: 10.2210/pdb5y9l/pdb
• 分子名称: Kallikrein-7, 3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid, CHLORIDE ION, ... (4 entities in total)
• 機能のキーワード: protease, inhibitor complex, hydrolase
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Secreted : P49862
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 25018.58

構造登録者

Sugawara, H. (登録日: 2017-08-25, 公開日: 2017-11-29, 最終更新日: 2024-10-16)

主引用文献

Murafuji, H.,Sakai, H.,Goto, M.,Imajo, S.,Sugawara, H.,Muto, T.
Discovery and structure-activity relationship study of 1,3,6-trisubstituted 1,4-diazepane-7-ones as novel human kallikrein 7 inhibitors
Bioorg. Med. Chem. Lett., 27:5272-5276, 2017

PubMed Abstract: Compound 1, composed of a 1,3,6-trisubstituted 1,4-diazepane-7-one, was discovered as a novel human kallikrein 7 (KLK7, stratum corneum chymotryptic enzyme, SCCE) inhibitor, and its derivatives were synthesized and evaluated. Structure-activity relationship studies of the amidoxime unit and benzoic acid part of this new scaffold led to the identification of 25 and 34, which were more potent than the hit compound, 1. The X-ray co-crystal structure of compound 25 and human KLK7 revealed the characteristic interactions and enabled explanations of the structure-activity relationship.

PubMed: 29102227
DOI: 10.1016/j.bmcl.2017.10.030

実験手法

X-RAY DIFFRACTION (2.15 Å)