BMRB Entry 19414

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19414
MolProbity Validation Chart

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Title:
PaDsbA
Deposition date:
2013-08-03
Original release date:
2014-11-10
Authors:
Rimmer, Kieran; Mohanty, Biswaranjan; Scanlon, Martin
Citation:

Citation: Rimmer, Kieran; Mohanty, Biswaranjan; Headey, Stephen; Vazirani, Mansha; Shouldice, Stephen; Morton, Craig; Martin, Jennifer; Simpson, Jamie; Scanlon, Martin. "The DsbA oxidoreductase from Pseudomonas aeruginosa binds ligands at a site alternate to other DsbAs"  PLOS One ., .-..

Assembly members:

Assembly members:
entity, polymer, 190 residues, 21152.434 Da.
3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine, non-polymer, 220.294 Da.

Natural source:

Natural source:   Common Name: Pseudomonas aeruginosa   Taxonomy ID: 287   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Pseudomonas aeruginosa

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET28a-PaDsbA

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: GDDYTAGKEYVELSSPVPVS QPGKIEVVELFWYGCPHCYA FEPTIVPWSEKLPADVHFVR LPALFGGIWNVHGQMFLTLE SMGVEHDVHNAVFEAIHKEH KKLATPEEMADFLAGKGVDK EKFLSTYNSFAIKGQMEKAK KLAMAYQVTGVPTMVVNGKY RFDIGSAGGPEETLKLADYL IEKERAAAKK

Data sets:
Data typeCount
13C chemical shifts42
1H chemical shifts135

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1PaDsbA1
23-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE2

Entities:

Entity 1, PaDsbA 190 residues - 21152.434 Da.

1   GLYASPASPTYRTHRALAGLYLYSGLUTYR
2   VALGLULEUSERSERPROVALPROVALSER
3   GLNPROGLYLYSILEGLUVALVALGLULEU
4   PHETRPTYRGLYCYSPROHISCYSTYRALA
5   PHEGLUPROTHRILEVALPROTRPSERGLU
6   LYSLEUPROALAASPVALHISPHEVALARG
7   LEUPROALALEUPHEGLYGLYILETRPASN
8   VALHISGLYGLNMETPHELEUTHRLEUGLU
9   SERMETGLYVALGLUHISASPVALHISASN
10   ALAVALPHEGLUALAILEHISLYSGLUHIS
11   LYSLYSLEUALATHRPROGLUGLUMETALA
12   ASPPHELEUALAGLYLYSGLYVALASPLYS
13   GLULYSPHELEUSERTHRTYRASNSERPHE
14   ALAILELYSGLYGLNMETGLULYSALALYS
15   LYSLEUALAMETALATYRGLNVALTHRGLY
16   VALPROTHRMETVALVALASNGLYLYSTYR
17   ARGPHEASPILEGLYSERALAGLYGLYPRO
18   GLUGLUTHRLEULYSLEUALAASPTYRLEU
19   ILEGLULYSGLUARGALAALAALALYSLYS

Entity 2, 3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE - C10 H12 N4 S - 220.294 Da.

1   1YO

Samples:

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

sample_conditions_1: pH: 7.4; 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 CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_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

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:

BMRB 19417
PDB
DBJ BAK93072 BAP25402 BAP54200 BAQ43440 BAR70987
EMBL CAW30639 CCQ84537 CDH74254 CDH80603 CDI94111
GB AAB41795 AAD22452 AAG08874 AAT49872 ABJ14875
REF NP_254176 WP_003096976 WP_003155460 WP_009316028 WP_012078052
SP P0C2B2 Q02DM0
AlphaFold P0C2B2 Q02DM0