BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 19888

Title: MINOR GROOVE RECOGNITION OF DNA BY THIAZOTROPSIN ANALOGUES

Authors: Alniss, H.; Salvia, M.; Sadikov, M.; Golovchenko, I.; Anthony, N.; Khalaf, A.; Mackay, S.; Suckling, C.; Parkinson, J.

Citation: Alniss, H.; Salvia, M.; Sadikov, M.; Golovchenko, I.; Anthony, N.; Khalaf, A.; Mackay, S.; Suckling, C.; Parkinson, J.. "Minor Groove Recognition of DNA by Thiazotropsin Analogues"  To be Published ., .-..

Assembly members:
5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3', polymer, 10 residues, 3046.017 Da.
thiazotropsin B, non-polymer, 558.676 Da.

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

Experimental source:   Production method: obtained from a vendor

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

Data sets:
Data typeCount
1H chemical shifts82

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
15'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3'_11
25'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3'_21
35,6,7,8-TETRAHYDROBIOPTERIN_12
45,6,7,8-TETRAHYDROBIOPTERIN_22

Entities:

Entity 1, 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3'_1 10 residues - 3046.017 Da.

1   DCDGDADCDGDCDGDTDCDG

Entity 2, 5,6,7,8-TETRAHYDROBIOPTERIN_1 - C25 H36 N9 O4 S - 558.676 Da.

1   3BF

Samples:

sample_1: Thiazotropsin B 2 mM; 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' 2 mM

sample_conditions_1: temperature: 298 K; pH: 7.4; pressure: 1 atm; ionic strength: 0.05 M

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

SPARKY, Goddard - chemical shift assignment, data analysis, peak picking

SYBYL, Tripos - geometry optimization

AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - geometry optimization, refinement, structure solution

MARDIGRAS, Tripos - structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz

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