BMRB Entry 21078

Title:
NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K729-D733)
Deposition date:
2016-09-26
Original release date:
2016-10-12
Authors:
Wegener, K.
Citation:

Citation: Keeling, K.; Cho, O.; Scanlon, D.; Booker, G.; Abell, A.; Wegener, K.. "The key position: influence of staple location on constrained peptide conformation and binding"  Org. Biomol. Chem. ., .-. (2016).
PubMed: 27722656

Assembly members:

Assembly members:
BLACD, polymer, 18 residues, 2321.577 Da.

Natural source:

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

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
BLACD: HDRKEFAKFEEDRARAKW

Data sets:
Data typeCount
1H chemical shifts123

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1BLACD1

Entities:

Entity 1, BLACD 18 residues - 2321.577 Da.

1   HISASPARGLYSGLUPHEALALYSPHEGLU
2   GLUASPARGALAARGALALYSTRP

Samples:

sample_1: BLACD 5.5 mM; DSS 100 uM; potassium phosphate, natural abundannce, 50 mM; NaCl 100 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 288 K

sample_conditions_3: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 293 K

sample_conditions_4: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 303 K

sample_conditions_5: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 308 K

sample_conditions_6: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 313 K

sample_conditions_7: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 318 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
High resolution 1H 1Dsample_1isotropicsample_conditions_1
1H 1Dsample_1isotropicsample_conditions_2
1H 1Dsample_1isotropicsample_conditions_3
1H 1Dsample_1isotropicsample_conditions_4
1H 1Dsample_1isotropicsample_conditions_5
1H 1Dsample_1isotropicsample_conditions_6
1H 1Dsample_1isotropicsample_conditions_7

Software:

CcpNmr_Analysis v2.4, CCPN - chemical shift assignment

ARIA, Linge, O'Donoghue and Nilges - refinement

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

NMR spectrometers:

  • Agilent Inova 600 MHz