NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA- Sequence

Summary for 6ASF

DescriptorDNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3'), DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3') (2 entities in total)
Functional Keywordsdna, mixed base pair sequence, minor groove, single gc base pair recognition
Biological sourcesynthetic construct
Total number of polymer chains2
Total molecular weight5470.63
Harika, N.K.,Germann, M.W.,Boykin, D.W. (deposition date: 2017-08-24, release date: 2018-01-31)
Primary citation
Harika, N.K.,Germann, M.W.,Wilson, W.D.
First Structure of a Designed Minor Groove Binding Heterocyclic Cation that Specifically Recognizes Mixed DNA Base Pair Sequences.
Chemistry, 23:17612-17620, 2017
PubMed: 29044822 (PDB entries with the same primary citation)
DOI: 10.1002/chem.201704563
MImport into Mendeley
Experimental method
NMR Information

Structure validation

Clashscore0MetricValuePercentile RanksWorseBetterPercentile relative to all structuresPercentile relative to all NMR structures
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