BMRB Entry 53026

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53026

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Title:
NMR chemical shifts and assignments for the 15N-tyrosine and 15N-valine labeled YY-b1AR construct of the turkey b1-adrenergic receptor in complex with carvedilol
Deposition date:
2025-04-14
Original release date:
2025-04-28
Authors:
Petrovic, Ivana; Tatli, Meltem; Desai, Samit; Grahl, Anne; Ni, Dongchun; Stahlberg, Henning; Spang, Anne; Grzesiek, Stephan; Abiko, Layara
Citation:

Citation: Petrovic, Ivana; Tatli, Meltem; Desai, Samit; Grahl, Anne; Ni, Dongchun; Stahlberg, Henning; Spang, Anne; Grzesiek, Stephan; Abiko, Layara. "Arrestin recognizes GPCRs independently of the receptor state"  Proc. Natl. Acad. Sci. U.S.A. 122, e2501487122-e2501487122 (2025).
PubMed: 40372433

Assembly members:

Assembly members:
entity_1, polymer, 315 residues, Formula weight is not available
entity_CVD, non-polymer, 406.474 Da.

Natural source:

Natural source:   Common Name: turkey   Taxonomy ID: 9103   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Meleagris gallopavo

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Spodoptera frugiperda   Vector: pFastBac1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGAELLSQQWEAGMSLLMAL VVLLIVAGNVLVIAAIGSTQ RLQTLTNLFITSLACADLVV GLLVVPFGATLVVRGTWLWG SFLCELWTSLDVLCVTASVE TLCVIAIDRYLAITSPFRYQ SLMTRARAKVIICTVWAISA LVSFLPIMMHWWRDEDPQAL KCYQDPGCCEFVTNRAYAIA SSIISFYIPLLIMIFVYLRV YREAKEQIRKIDRASKRKTS RVMLMREHKALKTLGIIMGV FTLCWLPFFLVNIVNVFNRD LVPKWLFVAFNWLGYANSAM NPIIYCRSPDFRKAFKRLLA FPRKADRRLHHHHHH

Data typeCount
15N chemical shifts71
1H chemical shifts71

Time Domain Data

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1YY-b1-adrenergic receptor in complex with isoprenaline, conformer 11
2Carvedilol2

Entities:

Entity 1, YY-b1-adrenergic receptor in complex with isoprenaline, conformer 1 315 residues - Formula weight is not available

YY refers to the native residues Y227 (5x58) and Y343 (7x53), which were reintroduced from the fully thermostabilized Turkey_TS-B1AR construct.

1   METGLYALAGLULEULEUSERGLNGLNTRP
2   GLUALAGLYMETSERLEULEUMETALALEU
3   VALVALLEULEUILEVALALAGLYASNVAL
4   LEUVALILEALAALAILEGLYSERTHRGLN
5   ARGLEUGLNTHRLEUTHRASNLEUPHEILE
6   THRSERLEUALACYSALAASPLEUVALVAL
7   GLYLEULEUVALVALPROPHEGLYALATHR
8   LEUVALVALARGGLYTHRTRPLEUTRPGLY
9   SERPHELEUCYSGLULEUTRPTHRSERLEU
10   ASPVALLEUCYSVALTHRALASERVALGLU
11   THRLEUCYSVALILEALAILEASPARGTYR
12   LEUALAILETHRSERPROPHEARGTYRGLN
13   SERLEUMETTHRARGALAARGALALYSVAL
14   ILEILECYSTHRVALTRPALAILESERALA
15   LEUVALSERPHELEUPROILEMETMETHIS
16   TRPTRPARGASPGLUASPPROGLNALALEU
17   LYSCYSTYRGLNASPPROGLYCYSCYSGLU
18   PHEVALTHRASNARGALATYRALAILEALA
19   SERSERILEILESERPHETYRILEPROLEU
20   LEUILEMETILEPHEVALTYRLEUARGVAL
21   TYRARGGLUALALYSGLUGLNILEARGLYS
22   ILEASPARGALASERLYSARGLYSTHRSER
23   ARGVALMETLEUMETARGGLUHISLYSALA
24   LEULYSTHRLEUGLYILEILEMETGLYVAL
25   PHETHRLEUCYSTRPLEUPROPHEPHELEU
26   VALASNILEVALASNVALPHEASNARGASP
27   LEUVALPROLYSTRPLEUPHEVALALAPHE
28   ASNTRPLEUGLYTYRALAASNSERALAMET
29   ASNPROILEILETYRCYSARGSERPROASP
30   PHEARGLYSALAPHELYSARGLEULEUALA
31   PHEPROARGLYSALAASPARGARGLEUHIS
32   HISHISHISHISHIS

Entity 2, Carvedilol - C24 H26 N2 O4 - 406.474 Da.

1   CVD

Samples:

sample_1: Turkey B1AR, [U-15N]-Tyr, 150 uM; Carvedilol 2 mM; TRIS 20 mM; sodium chloride 100 mM; n-Decyl-b-D-maltoside 65 mM; ascorbate 20 mM; sodium azide 0.02%; D2O 5%

sample_2: Turkey B1AR, [U-15N]-Tyr, 100 uM; Carvedilol 1 mM; TRIS 20 mM; sodium chloride 100 mM; n-Decyl-b-D-maltoside 65 mM; ascorbate 20 mM; sodium azide 0.02%; D2O 5%

sample_3: Turkey B1AR, [U-15N]-Val, 95 uM; Carvedilol 1 mM; TRIS 20 mM; sodium chloride 100 mM; n-Decyl-b-D-maltoside 65 mM; ascorbate 20 mM; sodium azide 0.02%; D2O 5%

sample_4: Turkey B1AR, [U-15N]-Val, 95 uM; Carvedilol 1 mM; TRIS 20 mM; sodium chloride 100 mM; n-Decyl-b-D-maltoside 65 mM; ascorbate 20 mM; sodium azide 0.02%; D2O 5%

sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 304 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
2D 1H-15N TROSYsample_2isotropicsample_conditions_1
2D 1H-15N TROSYsample_3isotropicsample_conditions_1
2D 1H-15N TROSYsample_4isotropicsample_conditions_1

Software:

NMRDraw v11.4 - chemical shift assignment, peak picking

CcpNMR v2.4.2 - data analysis

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 900 MHz

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