BMRB Entry 30336

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PDB ID: 6ast
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30336
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:
2017-08-25
Original release date:
2018-01-25
Authors:
Harika, N.; Germann, M.; Wilson, W.
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:
entity_1, polymer, 9 residues, 2748.838 Da.
entity_2, polymer, 9 residues, 2721.796 Da.
entity_BVV, non-polymer, 387.438 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):
entity_1: CCAAGATAG
entity_2: CTATCTTGG

Data sets:
Data typeCount
1H chemical shifts140

Additional metadata:

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  • Samples and Experiments
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  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22
3entity_33

Entities:

Entity 1, entity_1 9 residues - 2748.838 Da.

1   DCDCDADADGDADTDADG

Entity 2, entity_2 9 residues - 2721.796 Da.

1   DCDTDADTDCDTDTDGDG

Entity 3, entity_3 - C21 H21 N7 O - 387.438 Da.

1   BVV