3PNH

Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in complex with 6-(((3R,4R)-4-(2-((2-FLUORO-2-(3-FLUOROPHENYL) ETHYL)AMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE

Summary for 3PNH

• Entry DOI: 10.2210/pdb3pnh/pdb
• Related: 3PNE 3PNF 3PNG
• Descriptor: Nitric oxide synthase, endothelial, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ... (9 entities in total)
• Functional Keywords: heme enzyme, inhibitor, oxidoreductase-inhibitor complex, oxidoreductase/inhibitor
• Biological source: Bos taurus (bovine,cow,domestic cattle,domestic cow)
• Cellular location: Cell membrane : P29473
• Total number of polymer chains: 2
• Total formula weight: 96848.14

Authors

Delker, S.L.,Li, H.,Poulos, T.L. (deposition date: 2010-11-18, release date: 2011-10-05, Last modification date: 2024-02-21)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (1.93 Å)