BMRB Entry 21075

Name: NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K724-D728)
Published: 2016-10-12

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21075

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K724-D728) PubMed: 27722656

Deposition date: 2016-09-26 Original release date: 2016-10-12

Authors: Wegener, K.

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).

Assembly members:
entity, polymer, 18 residues, 2356.640 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity: HDKKEFDKFEEERARAKW

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	130

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BLACA	1

Entities:

Entity 1, BLACA 18 residues - 2356.640 Da.

1

HIS

ASP

LYS

GLU

PHE

ASP

LYS

PHE

GLU

2

GLU

ARG

ALA

ARG

ALA

LYS

TRP

Samples:

sample: BLACA 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:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample	isotropic	sample_conditions_1
High resolution 1H 1D	sample	isotropic	sample_conditions_1
1H 1D	sample	isotropic	sample_conditions_2
1H 1D	sample	isotropic	sample_conditions_3
1H 1D	sample	isotropic	sample_conditions_4
1H 1D	sample	isotropic	sample_conditions_5
1H 1D	sample	isotropic	sample_conditions_6
1H 1D	sample	isotropic	sample_conditions_7

Software:

CNS, Brunger A. T. et.al. - structure solution

ARIA, Linge, O'Donoghue and Nilges - refinement

CCPNmr_Analysis, CCPN - chemical shift assignment

NMR spectrometers:

Agilent Inova 600 MHz