Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)ethyl)benzonitrile

Summary for 5UNX

Related5UNR 5UNU 5UNW 5UO1 5UNY 5UO3 5UO5 5UO4 5UO6 5UO7 5UO8 5UO2 5UNS 5UNZ 5UO0 5UNT 5UNV 5UOD 5UO9 5UOA 5UOB 5UOC
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 inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceRattus norvegicus (Rat)
Total number of polymer chains2
Total molecular weight100216.87
Li, H.,Poulos, T.L. (deposition date: 2017-01-31, release date: 2017-05-03, Last modification date: 2019-12-25)
Primary citation
Cinelli, M.A.,Li, H.,Chreifi, G.,Poulos, T.L.,Silverman, R.B.
Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60:3958-3978, 2017
PubMed: 28422508 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.7b00259
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2586 0.1% 3.0% 14.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-10-28