Diastereotopic and Deuterium Effects in Gemini

Summary for 4IA3

Related3O1D 3O1E 2HCD 4IA1 4IA2 4IA7
DescriptorVitamin D3 receptor A, Nuclear receptor coactivator 2, 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E), ... (4 entities in total)
Functional Keywordsvdr-agonist complex, alpha helical sandwich, transcription regulation, dna, rxr, phosphorylation, nucleus, transcription-transcription activator complex, transcription/transcription activator
Biological sourceDanio rerio (leopard danio,zebra danio,zebra fish)
Cellular locationNucleus Q9PTN2 Q15596
Total number of polymer chains2
Total molecular weight35999.18
Maehr, H.,Rochel, N.,Suh, N.,Uskokovic, M. (deposition date: 2012-12-06, release date: 2013-04-24, Last modification date: 2013-07-10)
Primary citation
Maehr, H.,Rochel, N.,Lee, H.J.,Suh, N.,Uskokovic, M.R.
Diastereotopic and deuterium effects in gemini.
J.Med.Chem., 56:3878-3888, 2013
PubMed: 23566225 (PDB entries with the same primary citation)
DOI: 10.1021/jm400032t
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.254260.8%6.3%2.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution