BMRB Entry 30133

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30133
MolProbity Validation Chart

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Title:
Solution Structure of Antibiotic-Resistance Factor ANT(2'')-Ia Reveals Substrate-Regulated Conformation Dynamics
Deposition date:
2016-07-06
Original release date:
2017-07-07
Authors:
Bacot-Davis, V.; Berghuis, A.
Citation:

Citation: Bacot-Davis, Valjean; Bassenden, Angelia; Sprules, Tara; Berghuis, Albert. "Effect of solvent and protein dynamics in ligand recognition and inhibition of aminoglycoside adenyltransferase 2"-Ia"  Protein Sci. 26, 1852-1863 (2017).
PubMed: 28734024

Assembly members:

Assembly members:
2''-aminoglycoside nucleotidyltransferase, polymer, 185 residues, 20964.516 Da.

Natural source:

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

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
2''-aminoglycoside nucleotidyltransferase: MDTTQVTLIHKILAAADERN LPLWIGGGWAIDARLGRVTR KHDDIDLTFPGERRGELEAI VEMLGGRVMEELDYGFLAEI GDELLDCEPAWWADEAYEIA EAPQGSCPEAAEGVIAGRPV RCNSWEAIIWDYFYYADEVP PVDWPTKHIESYRLACTSLG AEKVEVLRAAFRSRYAALEH HHHHH

Data sets:
Data typeCount
13C chemical shifts778
15N chemical shifts167
1H chemical shifts1069

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 185 residues - 20964.516 Da.

1   METASPTHRTHRGLNVALTHRLEUILEHIS
2   LYSILELEUALAALAALAASPGLUARGASN
3   LEUPROLEUTRPILEGLYGLYGLYTRPALA
4   ILEASPALAARGLEUGLYARGVALTHRARG
5   LYSHISASPASPILEASPLEUTHRPHEPRO
6   GLYGLUARGARGGLYGLULEUGLUALAILE
7   VALGLUMETLEUGLYGLYARGVALMETGLU
8   GLULEUASPTYRGLYPHELEUALAGLUILE
9   GLYASPGLULEULEUASPCYSGLUPROALA
10   TRPTRPALAASPGLUALATYRGLUILEALA
11   GLUALAPROGLNGLYSERCYSPROGLUALA
12   ALAGLUGLYVALILEALAGLYARGPROVAL
13   ARGCYSASNSERTRPGLUALAILEILETRP
14   ASPTYRPHETYRTYRALAASPGLUVALPRO
15   PROVALASPTRPPROTHRLYSHISILEGLU
16   SERTYRARGLEUALACYSTHRSERLEUGLY
17   ALAGLULYSVALGLUVALLEUARGALAALA
18   PHEARGSERARGTYRALAALALEUGLUHIS
19   HISHISHISHISHIS

Samples:

sample_1: 2''-aminoglycoside nucleotidyltransferase, [U-100% 13C; U-100% 15N], 0.5 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 10 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

CcpNMR, CCPN - data analysis

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

PONDEROSA-C/S, Lee W, Kim JH, Westler WM, Markley JL (2011) PONDEROSA. Bioinformatics 27: 1727-1728 - peak picking

SPARKY, Goddard - peak picking

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

  • Varian INOVA 500 MHz
  • Varian INOVA 800 MHz
  • Bruker DRX 600 MHz

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