3SVP

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-chloro-5-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

3SVP の概要

• エントリーDOI: 10.2210/pdb3svp/pdb
• 関連するPDBエントリー: 3SVQ
• 分子名称: Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ... (7 entities in total)
• 機能のキーワード: nitric oxide synthase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• 由来する生物種: Rattus norvegicus (brown rat,rat,rats)
• 細胞内の位置: Cell membrane, sarcolemma ; Peripheral membrane protein : P29476
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 100409.83

構造登録者

Li, H.,Poulos, T.L. (登録日: 2011-07-12, 公開日: 2011-09-28, 最終更新日: 2023-09-13)

主引用文献

Xue, F.,Kraus, J.M.,Labby, K.J.,Ji, H.,Mataka, J.,Xia, G.,Li, H.,Delker, S.L.,Roman, L.J.,Martasek, P.,Poulos, T.L.,Silverman, R.B.
Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54:6399-6403, 2011

PubMed Abstract: We report an efficient synthetic route to chiral pyrrolidine inhibitors of neuronal nitric oxide synthase (nNOS) and crystal structures of the inhibitors bound to nNOS and to endothelial NOS. The new route enables versatile structure-activity relationship studies on the pyrrolidine-based scaffold, which can be beneficial for further development of nNOS inhibitors. The X-ray crystal structures of five new fluorine-containing inhibitors bound to nNOS provide insights into the effect of the fluorine atoms on binding.

PubMed: 21809851
DOI: 10.1021/jm200411j

実験手法

X-RAY DIFFRACTION (2.05 Å)