BMRB Entry 36419

Name: A peptide with high affinity for B-Cell lymphoma2(Bcl-2)
Published: 2021-08-20

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PDB ID: 7ely
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36419
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: A peptide with high affinity for B-Cell lymphoma2(Bcl-2)

Deposition date: 2021-04-12 Original release date: 2021-08-20

Authors: Fan, S.; Zha, J.; Wu, C.

Citation: Zha, J.; Li, J.. "Designed Disulfide-Rich Peptide Scaffolds Amenable to Sequence Randomization and Peptide Library Design and Screening" .

Assembly members:
16X_BCL, polymer, 26 residues, 2902.435 Da.

Natural source: Common Name: Escherichia virus M13 Taxonomy ID: 1977402 Superkingdom: Viruses Kingdom: not available Genus/species: Inovirus Escherichia virus M13

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
16X_BCL: GCMILLDTDIWCPCSHPYAC PENICC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	73
15N chemical shifts	20
1H chemical shifts	158

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 26 residues - 2902.435 Da.

1

GLY

CYS

MET

ILE

LEU

ASP

THR

ASP

ILE

2

TRP

CYS

PRO

CYS

SER

HIS

PRO

TYR

ALA

CYS

3

PRO

GLU

ASN

ILE

CYS

Samples:

sample_1: 16X_BCL 0.5 mM; acetonitrile 50%; H2O 50%

sample_conditions_1: ionic strength: 0 Not defined; pH: 7 Not defined; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

NMRFAM-SPARKY, Lee W, Tonelli M, Markley JL - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis

NMR spectrometers:

Bruker AVANCE III 850 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts