BMRB Entry 52782

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52782

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Title:
YYI-b1AR in complex with carvedilol
Deposition date:
2024-12-23
Original release date:
2025-10-04
Authors:
Wu, Feng-Jie; Grzesiek, Stephan
Citation:

Citation: Wu, Feng-Jie; Rieder, Pascal; Abiko, Layara; Grahl, Anne; Haussinger, Daniel; Grzesiek, Stephan. "Activation dynamics traced through a G protein coupled receptor by 81 1H-15N NMR probes"  Science ., .-..

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: Maleagris gallopavo

Experimental source:

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

Entity Sequences (FASTA):

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

Data typeCount
15N chemical shifts75
1H chemical shifts75

Time Domain Data

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1YYI-b1AR1
2carvedilol2

Entities:

Entity 1, YYI-b1AR 315 residues - Formula weight is not available

1   METGLYALAGLULEULEUSERGLNGLNTRP
2   GLUALAGLYMETSERLEULEUMETALALEU
3   VALVALLEULEUILEVALALAGLYASNVAL
4   LEUVALILEALAALAILEGLYSERTHRGLN
5   ARGLEUGLNTHRLEUTHRASNLEUPHEILE
6   THRSERLEUALACYSALAASPLEUVALVAL
7   GLYLEULEUVALVALPROPHEGLYALATHR
8   LEUVALVALARGGLYTHRTRPLEUTRPGLY
9   SERPHELEUCYSGLULEUTRPTHRSERLEU
10   ASPVALLEUCYSVALTHRALASERILEGLU
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: YYI-b1AR, [U-15N]-Trp, 100 uM; carvedilol 0.2 mM; TRIS 20 mM; sodium chloride 100 mM; DM > 0.1%

sample_2: YYI-b1AR, [U-15N]-Ile, 100 uM; carvedilol 0.2 mM; TRIS 20 mM; sodium chloride 100 mM; DM > 0.1%

sample_3: YYI-b1AR, [U-15N]-Val, 100 uM; carvedilol 0.2 mM; TRIS 20 mM; sodium chloride 100 mM; DM > 0.1%

sample_4: YYI-b1AR, [U-15N]-Tyr, 100 uM; carvedilol 0.2 mM; TRIS 20 mM; sodium chloride 100 mM; DM > 0.1%

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

sample_conditions_2: pH: 7.5; pressure: 1 atm; temperature: 304 K

sample_conditions_3: pH: 7.5; pressure: 1 atm; temperature: 304 K

sample_conditions_4: 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_2
2D 1H-15N TROSYsample_3isotropicsample_conditions_3
2D 1H-15N TROSYsample_4isotropicsample_conditions_4

Software:

TOPSPIN v3.6.2 - collection

NMRPipe - processing

NMRFAM-SPARKY - data analysis

NMR spectrometers:

  • Bruker AVANCE III 900 MHz

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