Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

Summary for 6NGN

DescriptorNitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ... (7 entities in total)
Functional Keywordsnitric oxide synthase inhibitor complex heme enzyme, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceRattus norvegicus (Rat)
Total number of polymer chains2
Total molecular weight100178.9
Li, H.,Poulos, T.L. (deposition date: 2018-12-21, release date: 2019-03-13, Last modification date: 2019-12-04)
Primary citation
Do, H.T.,Li, H.,Chreifi, G.,Poulos, T.L.,Silverman, R.B.
Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62:2690-2707, 2019
PubMed: 30802056 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b02032
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2414 0.2% 3.8% 4.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-10-14