BMRB Entry 19664

Title:
Structure of EcDsbA-sulfonamide complex
Deposition date:
2013-12-08
Original release date:
2017-02-02
Authors:
Williams, Martin; Mohanty, Biswaranjan; Doak, Bradley; Vazirani, Mansha; Bermel, Wolfgang; Chalmers, David; Simpson, Jamie; King, Glenn; Mobli, Mehdi; Scanlon, Martin
Citation:

Citation: Mohanty, Biswaranjan; Williams, Martin; Mohanty, Biswaranjan; Williams, Martin. "Structure of EcDsbA-sulfonamide complex"  .

Assembly members:

Assembly members:
EcDsbA, polymer, 188 residues, 21026.014 Da.
2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, non-polymer, 403.192 Da.

Natural source:

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-21

Experimental source:

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-21

Data sets:
Data typeCount
13C chemical shifts106
1H chemical shifts315

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1EcDsbA1
2sulfonamide2

Entities:

Entity 1, EcDsbA 188 residues - 21026.014 Da.

1   ALAGLNTYRGLUASPGLYLYSGLNTYRTHR
2   THRLEUGLULYSPROVALALAGLYALAPRO
3   GLNVALLEUGLUPHEPHESERPHEPHECYS
4   PROHISCYSTYRGLNPHEGLUGLUVALLEU
5   HISILESERASPASNVALLYSLYSLYSLEU
6   PROGLUGLYVALLYSMETTHRLYSTYRHIS
7   VALASNPHEMETGLYGLYASPLEUGLYLYS
8   ASPLEUTHRGLNALATRPALAVALALAMET
9   ALALEUGLYVALGLUASPLYSVALTHRVAL
10   PROLEUPHEGLUGLYVALGLNLYSTHRGLN
11   THRILEARGSERALASERASPILEARGASP
12   VALPHEILEASNALAGLYILELYSGLYGLU
13   GLUTYRASPALAALATRPASNSERPHEVAL
14   VALLYSSERLEUVALALAGLNGLNGLULYS
15   ALAALAALAASPVALGLNLEUARGGLYVAL
16   PROALAMETPHEVALASNGLYLYSTYRGLN
17   LEUASNPROGLNGLYMETASPTHRSERASN
18   METASPVALPHEVALGLNGLNTYRALAASP
19   THRVALLYSTYRLEUSERGLULYS

Entity 2, sulfonamide - 403.192 Da.

1   SFQ

Samples:

sample_1: EcDsbA, [U-100% 13C; U-100% 15N], 0.4 mM; sulfonamide 1.5 mM; D2O, [U-100% 2H], 100%

sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: 1 atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1

Software:

CARA, Keller and Wuthrich - chemical shift assignment

TOPSPIN v3.2, Bruker Biospin - collection

HADDOCK v2.1, Alexandre Bonvin - structure solution

NMR spectrometers:

  • Bruker Avance 900 MHz
  • Bruker Avance 800 MHz
  • Bruker Avance 600 MHz