BMRB Entry 53207

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53207

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Title:
Backbone and Sidechain 13C and 15N Chemical Shift Assignments for Toho-1 Beta-lactamase
Deposition date:
2025-05-27
Original release date:
2026-10-20
Authors:
Williams, Christopher; Wang, Songlin; Thome, Alexander; Weiss, Kevin; Coates, Leighton; Rienstra, Chad; Mueller, Leonard
Citation:

Citation: Williams, Christopher; Wang, Songlin; Carta, Veronica; Langan, Patricia; Thome, Alexander; Ramos, Sebastian; Holmes, Jacob; Ghosh, Rittik; Weiss, Kevin; Beran, Gregory; Hartman, Joshua; Coates, Leighton; Rienstra, Chad; Mueller, Leonard. "NMR crystallography reveals active-site protonation states of Toho-1 b-lactamase in complex with avibactam "  Proc. Natl. Acad. Sci. U. S. A. 123, e2616547123-e2616547123 (2026).
PubMed: 42743273

Assembly members:

Assembly members:
entity_1, polymer, 261 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pJexpress401

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NSVQQQLEALEKSSGGRLGV ALINTADNSQILYRADERFA MCSTSKVMAAAAVLKQSESD KHLLNQRVEIKKSDLVNYNP IAEKHVNGTMTLAELGAAAL QYSDNTAMNKLIAHLGGPDK VTAFARSLGDETFRLDRTEP TLNTAIPGDPRDTTTPLAMA QTLKNLTLGKALAETQRAQL VTWLKGNTTGSASIRAGLPK SWVVGDKTGSGDYGTTNDIA VIWPENHAPLVLVTYFTQPE QKAENRNDILAAAAKIVTHG F

Data sets:
Data typeCount
13C chemical shifts1106
15N chemical shifts299

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 261 residues - Formula weight is not available

1   ASNSERVALGLNGLNGLNLEUGLUALALEU
2   GLULYSSERSERGLYGLYARGLEUGLYVAL
3   ALALEUILEASNTHRALAASPASNSERGLN
4   ILELEUTYRARGALAASPGLUARGPHEALA
5   METCYSSERTHRSERLYSVALMETALAALA
6   ALAALAVALLEULYSGLNSERGLUSERASP
7   LYSHISLEULEUASNGLNARGVALGLUILE
8   LYSLYSSERASPLEUVALASNTYRASNPRO
9   ILEALAGLULYSHISVALASNGLYTHRMET
10   THRLEUALAGLULEUGLYALAALAALALEU
11   GLNTYRSERASPASNTHRALAMETASNLYS
12   LEUILEALAHISLEUGLYGLYPROASPLYS
13   VALTHRALAPHEALAARGSERLEUGLYASP
14   GLUTHRPHEARGLEUASPARGTHRGLUPRO
15   THRLEUASNTHRALAILEPROGLYASPPRO
16   ARGASPTHRTHRTHRPROLEUALAMETALA
17   GLNTHRLEULYSASNLEUTHRLEUGLYLYS
18   ALALEUALAGLUTHRGLNARGALAGLNLEU
19   VALTHRTRPLEULYSGLYASNTHRTHRGLY
20   SERALASERILEARGALAGLYLEUPROLYS
21   SERTRPVALVALGLYASPLYSTHRGLYSER
22   GLYASPTYRGLYTHRTHRASNASPILEALA
23   VALILETRPPROGLUASNHISALAPROLEU
24   VALLEUVALTHRTYRPHETHRGLNPROGLU
25   GLNLYSALAGLUASNARGASNASPILELEU
26   ALAALAALAALALYSILEVALTHRHISGLY
27   PHE

Samples:

sample_1: Toho-1 Beta-lactamase, [U-100% 13C; U-100% 15N], 350 mg/mL; PEG-8K 15%; Spermine 7 mM; MES 20 mM; Sodium Hydroxide 0.01 M

sample_conditions_1: pH: 6.5; temperature: 263 K

Experiments:

NameSampleSample stateSample conditions
2D 13C-detected NCAsample_1isotropicsample_conditions_1
2D 13C-detected NCOsample_1isotropicsample_conditions_1
3D 13C-detected NCACXsample_1isotropicsample_conditions_1
3D 13C-detected NCOCXsample_1isotropicsample_conditions_1
2D 13C-detected CANCOsample_1isotropicsample_conditions_1
2D 13C-detected CC DARRsample_1isotropicsample_conditions_1
3D 13C-detected CCC DARRsample_1isotropicsample_conditions_1
3D NCAcxNZsample_1isotropicsample_conditions_1

Software:

CcpNMR v3.2 - chemical shift assignment, peak picking

TOPSPIN - processing

NMR spectrometers:

  • Bruker AVANCE III 900 MHz
  • Bruker NEO 1100 MHz
  • Bruker AVANCE NEO 600 MHz
  • Varian VNMRS 600 MHz