BMRB Entry 19592

Click here to enlarge.

PDB ID: 2mg8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR19592
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Title:
Molecular Binding of TFF1 Estrogen Response Element by a DNA Bis-intercalating Anticancer Drug XR5944
Deposition date:
2013-10-30
Original release date:
2014-04-11
Authors:
Lin, Clement
Citation:

Citation: Lin, Clement; Mathad, Raveendra; Zhang, Zhenjiang; Sidell, Neil; Yang, Danzhou. "Solution structure of a 2:1 complex of anticancer drug XR5944 with TFF1 estrogen response element: insights into DNA recognition by a bis-intercalator."  Nucleic Acids Res. 42, 6012-6024 (2014).
PubMed: 24711371

Assembly members:

Assembly members:
DNA_Strand_1, polymer, 15 residues, Formula weight is not available
DNA_Strand_2, polymer, 15 residues, Formula weight is not available
1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM, non-polymer, 590.718 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: not available   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_Strand_1: AGGTCACGGTGGCCA
DNA_Strand_2: TGGCCACCGTGACCT

Data sets:
Data typeCount
1H chemical shifts287

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
15'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*A)-3'1
25'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-3'2
3XR5944, 13
4XR5944, 23

Entities:

Entity 1, 5'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*A)-3' 15 residues - Formula weight is not available

1   DADGDGDTDCDADCDGDGDT
2   DGDGDCDCDA

Entity 2, 5'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-3' 15 residues - Formula weight is not available

1   DTDGDGDCDCDADCDCDGDT
2   DGDADCDCDT

Entity 3, XR5944, 1 - C34 H38 N8 O2 - 590.718 Da.

1   XR2