5A2S

Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors

Summary for 5A2S

DescriptorHISTONE DEACETYLASE 4, (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, ZINC ION, ... (5 entities in total)
Functional Keywordshydrolase, class iia hdac inhibitors, hydroxamic acid, cns exposure, tetrasubstituted cyclopropane, cyclopropanation, huntington's disease
Biological sourceHOMO SAPIENS (HUMAN)
Cellular locationNucleus P56524
Total number of polymer chains2
Total molecular weight86553.43
Authors
Primary citation
Luckhurst, C.A.,Breccia, P.,Stott, A.J.,Aziz, O.,Birch, H.L.,Burli, R.W.,Hughes, S.J.,Jarvis, R.E.,Lamers, M.,Leonard, P.M.,Matthews, K.L.,Mcallister, G.,Pollack, S.,Saville-Stones, E.,Wishart, G.,Yates, D.,Dominguez, C.
Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors.
Acs Med.Chem.Lett., 7:34-, 2016
PubMed: 26819662 (PDB entries with the same primary citation)
DOI: 10.1021/ACSMEDCHEMLETT.5B00302
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.65 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2514 0.1% 1.9% 0.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
171916
PDB entries from 2020-12-02