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 19932

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: 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"  Not known ., .-..

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

Entity Sequences (FASTA):
ImI1_(peak_2): GXASDPRCAWRCX

Data sets:
Data typeCount
1H chemical shifts67

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1peptide ImI11

Entities:

Entity 1, peptide ImI1 13 residues - 1202.379 Da.

1   GLY81SALASERASPPROARGCYSALATRP
2   ARGCYSNH2

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:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_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