6RN9

DPP1 in complex with inhibitor

6RN9 の概要

• エントリーDOI: 10.2210/pdb6rn9/pdb
• 分子名称: Dipeptidyl peptidase 1, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... (10 entities in total)
• 機能のキーワード: dipeptidyl peptidase i, inhibitor complex, cathepsin c, hydrolase
• 由来する生物種: Homo sapiens (Human); 詳細
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 41195.65

構造登録者

Kack, H. (登録日: 2019-05-08, 公開日: 2019-08-28, 最終更新日: 2024-11-06)

主引用文献

Kack, H.,Doyle, K.,Hughes, S.J.,Bodnarchuk, M.S.,Lonn, H.,Van De Poel, A.,Palmer, N.
DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines.
Acs Med.Chem.Lett., 10:1222-1227, 2019

PubMed Abstract: A series of pyrrolidine amino nitrile DPP1 inhibitors have been developed and characterized. The S2 pocket structure-activity relationship for these compounds shows significant gains in potency for DPP1 from interacting further with target residues and a network of water molecules in the binding pocket. Herein we describe the X-ray crystal structures of several of these compounds alongside an analysis of factors influencing the inhibitory potency toward DPP1 of which stabilization of the water network, demonstrated using Grand Canonical Monte Carlo simulations and free energy calculations, is attributed as a main factor.

PubMed: 31413809
DOI: 10.1021/acsmedchemlett.9b00261

実験手法

X-RAY DIFFRACTION (1.9 Å)