BMRB Entry 20073

Name: Probing the Bioactive Conformation of an Archetypal Natural Product HDAC Inhibitor Using Conformationally Homogeneous Triazole-Modified Cyclic Tetrapeptides
Published: 2009-03-09

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR20073

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Probing the Bioactive Conformation of an Archetypal Natural Product HDAC Inhibitor Using Conformationally Homogeneous Triazole-Modified Cyclic Tetrapeptides

Deposition date:

2009-01-24

Original release date:

2009-03-09

Authors:

Beierle, John

Citation:

Citation: Horne, W. Seth; Olsen, Christian; Beierle, John; Montero, Ana; Ghadiri, M. Reza. "Probing the Bioactive Conformation of an Archetypal Natural Product HDAC Inhibitor with Conformationally Homogeneous Triazole-Modified Cyclic Tetrapeptides" Angew. Chem. Int. Ed. Engl. 48, 4718-4724 (2009).
PubMed: 19267380

Assembly members:

Assembly members:
cyclo[Trp-D-Leu-1,5-sub-(1,2,3)-triazole-D-Ala-Aod], polymer, 4 residues, Formula weight is not available

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: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cyclo[Trp-D-Leu-1,5-sub-(1,2,3)-triazole-D-Ala-Aod]: WXXX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	15

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	cyclo[Trp-D-Leu-1,5-sub-(1,2,3)-triazole-D-Ala-Aod]	1

Entities:

Entity 1, cyclo[Trp-D-Leu-1,5-sub-(1,2,3)-triazole-D-Ala-Aod] 4 residues - Formula weight is not available

1

TRP

UVR

Samples:

sample_1: cyclo[Trp-D-Leu-1,5-sub-(1,2,3)-triazole-D-Ala-Aod] 1-10 mM

sample_conditions_1: pH: .; temperature: 295 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H ROESY	sample_1	isotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

Bruker DRX 600 MHz