BMRB Entry 26950

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26950

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Title:
Backbone 1H, 13C, and 15N Chemical Shift Assignments for New Delhi beta lactamase 1 (in presence of Zn ions).
Deposition date:
2016-11-22
Original release date:
2021-07-22
Authors:
Riviere, Gwladys; Morellet, Nelly
Citation:

Citation: Riviere, Gwladys; Oueslati, Saoussen; Gayral, Maud; Crechet, Jean-Bernard; Nhiri, Naima; Jacquet, Eric; Cintrat, Jean-Christophe; Giraud, Francois; van Heijenoort, Carine; Lescop, Ewen; Pethe, Stephanie; Iorga, Bogdan; Naas, Thierry; Guittet, Eric; Morellet, Nelly. "NMR Characterization of the Influence of Zinc(II) Ions on the Structural and Dynamic Behavior of the New Delhi Metallo-beta-Lactamase-1 and on the Binding with Flavonols as Inhibitors"  ACS Omega 5, 10466-10480 (2020).
PubMed: 32426604

Assembly members:

Assembly members:
New_Delhi_beta_lactamase_1, polymer, 253 residues, Formula weight is not available
entity_ZN, non-polymer, 65.409 Da.

Natural source:

Natural source:   Common Name: Klebsiella pneumoniae   Taxonomy ID: 573   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Klebsiella pneumoniae

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET41b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
New_Delhi_beta_lactamase_1: MGEIRPTIGQQMETGDQRFG DLVFRQLAPNVWQHTSYLDM PGFGAVASNGLIVRDGGRVL VVDTAWTDDQTAQILNWIKQ EINLPVALAVVTHAHQDKMG GMDALHAAGIATYANALSNQ LAPQEGMVAAQHSLTFAANG WVEPATAPNFGPLKVFYPGP GHTSDNITVGIDGTDIAFGG CLIKDSKAKSLGNLGDADTE HYAASARAFGAAFPKASMIV MSHSAPDSRAAITHTARMAD KLRLEHHHHHHHH

Data sets:
Data typeCount
13C chemical shifts632
15N chemical shifts209
1H chemical shifts209

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1NDM-11
2ZINC ION2

Entities:

Entity 1, NDM-1 253 residues - Formula weight is not available

1   METGLYGLUILEARGPROTHRILEGLYGLN
2   GLNMETGLUTHRGLYASPGLNARGPHEGLY
3   ASPLEUVALPHEARGGLNLEUALAPROASN
4   VALTRPGLNHISTHRSERTYRLEUASPMET
5   PROGLYPHEGLYALAVALALASERASNGLY
6   LEUILEVALARGASPGLYGLYARGVALLEU
7   VALVALASPTHRALATRPTHRASPASPGLN
8   THRALAGLNILELEUASNTRPILELYSGLN
9   GLUILEASNLEUPROVALALALEUALAVAL
10   VALTHRHISALAHISGLNASPLYSMETGLY
11   GLYMETASPALALEUHISALAALAGLYILE
12   ALATHRTYRALAASNALALEUSERASNGLN
13   LEUALAPROGLNGLUGLYMETVALALAALA
14   GLNHISSERLEUTHRPHEALAALAASNGLY
15   TRPVALGLUPROALATHRALAPROASNPHE
16   GLYPROLEULYSVALPHETYRPROGLYPRO
17   GLYHISTHRSERASPASNILETHRVALGLY
18   ILEASPGLYTHRASPILEALAPHEGLYGLY
19   CYSLEUILELYSASPSERLYSALALYSSER
20   LEUGLYASNLEUGLYASPALAASPTHRGLU
21   HISTYRALAALASERALAARGALAPHEGLY
22   ALAALAPHEPROLYSALASERMETILEVAL
23   METSERHISSERALAPROASPSERARGALA
24   ALAILETHRHISTHRALAARGMETALAASP
25   LYSLEUARGLEUGLUHISHISHISHISHIS
26   HISHISHIS

Entity 2, ZINC ION - Zn - 65.409 Da.

1   ZN

Samples:

sample_1: New Delhi beta lactamase 1, [U-100% 13C; U-100% 15N; U-80% 2H], 0.75 mM; Bis-Tris-HCl pH 7.0 buffer 0.1 M; NaCl 150 mM

sample_conditions_1: ionic strength: 150 mM; pH: 7; pressure: 1 atm; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HCACOsample_1isotropicsample_conditions_1
3D HCACOsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1

Software:

CCPN v2.4, CCPN - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz

Related Database Links:

EMBL KP770033

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