BMRB Entry 30335

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PDB ID: 6asf
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30335
MolProbity Validation Chart

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Title:
NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA- Sequence
Deposition date:
2017-08-24
Original release date:
2018-01-25
Authors:
Harika, N.; Boykin, D.
Citation:

Citation: Harika, N.; Markus, M.; Wilson, W.. "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

Assembly members:

Assembly members:
DNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3'), polymer, 9 residues, 2748.838 Da.
DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3'), polymer, 9 residues, 2721.796 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3'): CCAAGATAG
DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3'): CTATCTTGG

Data sets:
Data typeCount
1H chemical shifts131

Additional metadata:

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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 9 residues - 2748.838 Da.

1   DCDCDADADGDADTDADG

Entity 2, entity_2 9 residues - 2721.796 Da.

1   DCDTDADTDCDTDTDGDG