5K00

MELK in complex with NVS-MELK5

5K00 の概要

• エントリーDOI: 10.2210/pdb5k00/pdb
• 分子名称: Maternal embryonic leucine zipper kinase, 4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide (3 entities in total)
• 機能のキーワード: kinase uba typeii inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cell membrane ; Peripheral membrane protein : Q14680
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 39525.73

構造登録者

Sprague, E.R. (登録日: 2016-05-17, 公開日: 2017-03-01, 最終更新日: 2024-03-06)

主引用文献

Chen, X.,Giraldes, J.,Sprague, E.R.,Shakya, S.,Chen, Z.,Wang, Y.,Joud, C.,Mathieu, S.,Chen, C.H.,Straub, C.,Duca, J.,Hurov, K.,Yuan, Y.,Shao, W.,Toure, B.B.
"Addition" and "Subtraction": Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors.
J. Med. Chem., 60:2155-2161, 2017

PubMed Abstract: While adding the structural features that are more favored by on-target activity is the more common strategy in selectivity optimization, the opposite strategy of subtracting the structural features that contribute more to off-target activity can also be very effective. Reported here is our successful effort of improving the kinase selectivity of type II maternal embryonic leucine zipper kinase inhibitors by applying these two complementary approaches together, which clearly demonstrates the powerful synergy between them.

PubMed: 28186750
DOI: 10.1021/acs.jmedchem.7b00033

実験手法

X-RAY DIFFRACTION (1.77 Å)