BMRB Entry 52883

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52883

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Title:
Backbone 1H, 13C, 15N Chemical Shift Assignments for the PII-like signal transduction protein A (PstA) with bound cyclic-di-AMP (c-di-AMP)
Deposition date:
2025-01-23
Original release date:
2025-09-18
Authors:
Soldner, Benedikt; Singh, Himanshu; Akoury, Elias; Nunez, Julio; Witte, Gregor; Sanchez-Garcia, Elsa; Linser, Rasmus
Citation:

Citation: Soldner, Benedikt; Singh, Himanshu; Akoury, Elias; Witte, Gregor; Linser, Rasmus. "Activation of a Secondary-Messenger Receptor via Allosteric Modulation of a Dynamic Conformational Ensemble"  Angew. Chem. Int. Ed. Engl. 64, e202509394-e202509394 (2025).
PubMed: 40770896

Assembly members:

Assembly members:
entity_1, polymer, 109 residues, Formula weight is not available
entity_2, polymer, 129 residues, Formula weight is not available
entity_2BA, non-polymer, 658.412 Da.

Natural source:

Natural source:   Common Name: Staphylococcus aureus   Taxonomy ID: 1280   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Staphylococcus aureus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: SACOL0525

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MKMIIAIVQDQDSQELADQL VKNNFRATKLATTGGFLRAG NTTFLCGVNDDRVDEILSVI NQTCGNREQLVSPITPMGGS ADSYIPYPVEVEVGGATVFV MPVDAFHQF
entity_2: MGSSHHHHHHSSGLVPRGSH MKMIIAIVQDQDSQELADQL VKNNFRATKLATTGGFLRAG NTTFLCGVNDDRVDEILSVI NQTCGNREQLVSPITPMGGS ADSYIPYPVEVEVGGATVFV MPVDAFHQF

Data sets:
Data typeCount
13C chemical shifts555
15N chemical shifts191
1H chemical shifts191

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1PstA, 11
2PstA, 22
3c-di-AMP3

Entities:

Entity 1, PstA, 1 109 residues - Formula weight is not available

1   METLYSMETILEILEALAILEVALGLNASP
2   GLNASPSERGLNGLULEUALAASPGLNLEU
3   VALLYSASNASNPHEARGALATHRLYSLEU
4   ALATHRTHRGLYGLYPHELEUARGALAGLY
5   ASNTHRTHRPHELEUCYSGLYVALASNASP
6   ASPARGVALASPGLUILELEUSERVALILE
7   ASNGLNTHRCYSGLYASNARGGLUGLNLEU
8   VALSERPROILETHRPROMETGLYGLYSER
9   ALAASPSERTYRILEPROTYRPROVALGLU
10   VALGLUVALGLYGLYALATHRVALPHEVAL
11   METPROVALASPALAPHEHISGLNPHE

Entity 2, PstA, 2 129 residues - Formula weight is not available

1   METGLYSERSERHISHISHISHISHISHIS
2   SERSERGLYLEUVALPROARGGLYSERHIS
3   METLYSMETILEILEALAILEVALGLNASP
4   GLNASPSERGLNGLULEUALAASPGLNLEU
5   VALLYSASNASNPHEARGALATHRLYSLEU
6   ALATHRTHRGLYGLYPHELEUARGALAGLY
7   ASNTHRTHRPHELEUCYSGLYVALASNASP
8   ASPARGVALASPGLUILELEUSERVALILE
9   ASNGLNTHRCYSGLYASNARGGLUGLNLEU
10   VALSERPROILETHRPROMETGLYGLYSER
11   ALAASPSERTYRILEPROTYRPROVALGLU
12   VALGLUVALGLYGLYALATHRVALPHEVAL
13   METPROVALASPALAPHEHISGLNPHE

Entity 3, c-di-AMP - C20 H24 N10 O12 P2 - 658.412 Da.

1   2BA

Samples:

sample_1: PII-like signal transdusduction Protein A, [U-13C; U-15N; U-2H], 0.55 mM

sample_conditions_1: pH: 6.4; pressure: 1 atm; temperature: 303.15 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1

Software:

CcpNMR v3 - chemical shift assignment

CARA - chemical shift assignment

TOPSPIN v4 - processing

NMR spectrometers:

  • Bruker AVANCE III 800 MHz

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