BMRB Entry 19932

Name: Solution NMR structure of peptide ImI1 (peak 2)
Published: 2014-09-22

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PDB ID: 2moa
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19932
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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:

Solution NMR structure of peptide ImI1 (peak 2)

Deposition date:

2014-04-24

Original release date:

2014-09-22

Authors:

Heinis, Christian; Chen, Shiyu

Citation:

Citation: Chen, Shiyu; Gopalakrishnan, Ranganath; Schaer, Tifany; Marger, Fabrice; Hovius, Ruud; Bertrand, Daniel; Pojer, Florence; Heinis, Christian. "Synthetic di-thiol containing amino acids for structurally shaping polypeptides and enhancing target-ligand binding interactions" .

Assembly members:

Assembly members:
ImI1_(peak_2), polymer, 13 residues, 1202.379 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):
ImI1_(peak_2): GXASDPRCAWRCX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	67

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	peptide ImI1	1

Entities:

Entity 1, peptide ImI1 13 residues - 1202.379 Da.

1

GLY

81S

ALA

SER

ASP

PRO

ARG

CYS

ALA

TRP

2

ARG

CYS

NH2

Samples:

sample_1: ImI1 (peak 2) 1 mM; potassium phosphate buffer 100 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.1 M; pH: 5.8; pressure: 1 atm; temperature: 278 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1

Software:

SPARKY v3.113, Goddard - chemical shift assignment

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

AMBER v11, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - geometry optimization

ProcheckNMR, Laskowski and MacArthur - data analysis

TOPSPIN v2.1, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 800 MHz