BMRB Entry 26952

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26952
MolProbity Validation Chart

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Title:
92% Backbone 1H, 13C, and 15N Chemical Shift Assignments for New Delhi beta lactamase 1 (without Zinc)
Deposition date:
2016-11-22
Original release date:
2021-01-06
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

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: 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 shifts619
15N chemical shifts219
1H chemical shifts219

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1NDM-11

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

Samples:

sample_1: New Delhi Beta Lactamase 1, [U-100% 13C; U-100% 15N; U-80% 2H], 0.75 mM; phosphate sodium 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_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 HN(COCA)CBsample_1isotropicsample_conditions_1
3D HCACOsample_1isotropicsample_conditions_1

Software:

CCPN v2.4, CCPN - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 800 MHz

Related Database Links:

EMBL A0A0M3RUK0

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