BMRB Entry 17658

Name: Solution structure of the estrogen receptor-binding stapled peptide SP1 (Ac-HXILHXLLQDS-NH2)
Published: 2011-10-26

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PDB ID: 2ldc
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17658
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of the estrogen receptor-binding stapled peptide SP1 (Ac-HXILHXLLQDS-NH2) PubMed: 21612236

Deposition date: 2011-05-20 Original release date: 2011-10-26

Authors: Phillips, Chris; Bazin, Richard; Bent, Andrew; Davies, Nichola; Moore, Rob; Pannifer, Andrew; Pickford, Andrew; Prior, Stephen; Read, Christopher; Roberts, Lee; Schade, Markus; Scott, Andrew; Brown, David; Xu, Bin; Irving, Stephen

Citation: Phillips, Chris; Roberts, Lee; Schade, Markus; Bazin, Richard; Bent, Andrew; Davies, Nichola; Moore, Rob; Pannifer, Andrew; Pickford, Andrew; Prior, Stephen; Read, Christopher; Scott, Andrew; Brown, David; Xu, Bin; Irving, Stephen. "Design and structure of stapled peptides binding to estrogen receptors." J. Am. Chem. Soc. 133, 9696-9699 (2011).

Assembly members:
stapled_peptide_SP1, polymer, 13 residues, 937.104 Da.

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: chemical synthesis Host organism: not applicable

Entity Sequences (FASTA):
stapled_peptide_SP1: XHXILHXLLQDSX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	96

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	stapled_peptide_SP1	1

Entities:

Entity 1, stapled_peptide_SP1 13 residues - 937.104 Da.

1

ACE

HIS

MK8

ILE

LEU

HIS

MK8

LEU

GLN

2

ASP

SER

NH2

Samples:

water: stapled peptide SP1 5 ± 1 mM; H2O 90 ± 1 %; D2O 10 ± 1 %; phosphate buffer 50 ± 1 mM

D2O: stapled peptide SP1 5 ± 1 mM; D2O 100 ± 1 %; phosphate buffer 50 ± 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H COSY	water	isotropic	sample_conditions_1
2D 1H-1H TOCSY	water	isotropic	sample_conditions_1
2D 1H-1H NOESY	water	isotropic	sample_conditions_1
2D 1H-1H COSY	D2O	isotropic	sample_conditions_1
2D 1H-1H TOCSY	D2O	isotropic	sample_conditions_1
2D 1H-1H NOESY	D2O	isotropic	sample_conditions_1

Software:

VNMR, Varian - collection

NMRSwarm v0.1, Andy Pickford - data analysis, structure solution

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

Analysis, CCPN - chemical shift assignment

NMR spectrometers:

Varian INOVA 600 MHz