5I94

Crystal structure of human glutaminase C in complex with the inhibitor UPGL-00019

5I94 の概要

• エントリーDOI: 10.2210/pdb5i94/pdb
• 関連するPDBエントリー: 5FI2
• 分子名称: Glutaminase kidney isoform, mitochondrial, 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide (2 entities in total)
• 機能のキーワード: glutaminase c, inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 238789.42

構造登録者

Huang, Q.,Cerione, R. (登録日: 2016-02-19, 公開日: 2016-05-11, 最終更新日: 2023-09-27)

主引用文献

McDermott, L.A.,Iyer, P.,Vernetti, L.,Rimer, S.,Sun, J.,Boby, M.,Yang, T.,Fioravanti, M.,O'Neill, J.,Wang, L.,Drakes, D.,Katt, W.,Huang, Q.,Cerione, R.
Design and evaluation of novel glutaminase inhibitors.
Bioorg.Med.Chem., 24:1819-1839, 2016

PubMed Abstract: A novel set of GAC (kidney glutaminase isoform C) inhibitors able to inhibit the enzymatic activity of GAC and the growth of the triple negative MDA-MB-231 breast cancer cells with low nanomolar potency is described. Compounds in this series have a reduced number of rotatable bonds, improved ClogPs, microsomal stability and ligand efficiency when compared to the leading GAC inhibitors BPTES and CB-839. Property improvements were achieved by the replacement of the flexible n-diethylthio or the n-butyl moiety present in the leading inhibitors by heteroatom substituted heterocycloalkanes.

PubMed: 26988803
DOI: 10.1016/j.bmc.2016.03.009

実験手法

X-RAY DIFFRACTION (2.983 Å)