BMRB

Biological Magnetic Resonance Data Bank


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BMRB Entry 19413

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19413
MolProbity Validation Chart

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Title: KpDsbA   PubMed: 24244651

Deposition date: 2013-08-03 Original release date: 2013-12-09

Authors: Kurth, Fabian; Rimmer, Kieran; Premkumar, Lakshmanane; Mohanty, Biswaranjan; Duprez, Wilko; Halili, Maria; Shouldice, Stephen; Heras, Begona; Fairlie, David; Scanlon, Martin; Martin, Jennifer

Citation: Kurth, Fabian; Rimmer, Kieran; Premkumar, Lakshmanane; Mohanty, Biswaranjan; Duprez, Wilko; Halili, Maria; Shouldice, Stephen; Heras, Begona; Fairlie, David; Scanlon, Martin; Martin, Jennifer. "Comparative Sequence, Structure and Redox Analyses of Klebsiella pneumoniae DsbA Show That Anti-Virulence Target DsbA Enzymes Fall into Distinct Classes"  PLOS One 8, e80210-e80210 (2013).

Assembly members:
entity, polymer, 190 residues, 21164.180 Da.

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

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

Entity Sequences (FASTA):
entity: SNAQITDGKQYITLDKPIAG EPQVLEFFSFYCPHCYQFEE VLHVSDNVRQKLPEGTKMTK YHVEFLGPLGKDLTQAWAVA IALGVEDKITAPMFEAVQKT QTVQSVADIRKVFVDAGVKG EDYDAAWNSFVVKSLVAQQE KAAADLQLQGVPAMYVNGKY QLNPQGMDTSNMDVFVAQYA DTVKQLVEKK

Data sets:
Data typeCount
1H chemical shifts1242
13C chemical shifts596
15N chemical shifts185

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1KpDsbA1

Entities:

Entity 1, KpDsbA 190 residues - 21164.180 Da.

1   SERASNALAGLNILETHRASPGLYLYSGLN
2   TYRILETHRLEUASPLYSPROILEALAGLY
3   GLUPROGLNVALLEUGLUPHEPHESERPHE
4   TYRCYSPROHISCYSTYRGLNPHEGLUGLU
5   VALLEUHISVALSERASPASNVALARGGLN
6   LYSLEUPROGLUGLYTHRLYSMETTHRLYS
7   TYRHISVALGLUPHELEUGLYPROLEUGLY
8   LYSASPLEUTHRGLNALATRPALAVALALA
9   ILEALALEUGLYVALGLUASPLYSILETHR
10   ALAPROMETPHEGLUALAVALGLNLYSTHR
11   GLNTHRVALGLNSERVALALAASPILEARG
12   LYSVALPHEVALASPALAGLYVALLYSGLY
13   GLUASPTYRASPALAALATRPASNSERPHE
14   VALVALLYSSERLEUVALALAGLNGLNGLU
15   LYSALAALAALAASPLEUGLNLEUGLNGLY
16   VALPROALAMETTYRVALASNGLYLYSTYR
17   GLNLEUASNPROGLNGLYMETASPTHRSER
18   ASNMETASPVALPHEVALALAGLNTYRALA
19   ASPTHRVALLYSGLNLEUVALGLULYSLYS

Samples:

sample_1: KpDsbA, [U-100% 13C; U-100% 15N], 1.2 mM; sodium phosphate 50 mM; EDTA 2 mM; sodium azide 0.02%; D2O, [U-100% 2H], 10%; DSS 1 mM

sample_conditions_1: temperature: 303 K; pH: 6.5; pressure: 1 atm

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1

Software:

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

OPALp, Luginbuhl, Guntert, Billeter and Wuthrich - refinement

UNIO, Herrmann, Guntert and Wuthrich - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 600 MHz
  • Bruker Avance 500 MHz

Related Database Links:

PDB
DBJ BAH60942 BAS37964
EMBL CCI74364 CCM84681 CCM90112 CCM96339 CCN32282
GB ABR79549 ACI08793 ADC60925 AEK00649 AEW58717
REF WP_004146224 WP_008807917 WP_009309719 WP_009484253 WP_016531304

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts