BMRB Entry 30189

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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/BMR30189
MolProbity Validation Chart

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Title:
Model structure of oxidized PaDsbA1 and 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine complex
Deposition date:
2016-10-11
Original release date:
2017-04-06
Authors:
Mohanty, B.; Rimmer, K.; McMahon, R.; Headey, S.; Vazirani, M.; Shouldice, S.; Coincon, M.; Tay, S.; Morton, C.; Simpson, J.; Martin, J.; Scanlon, M.
Citation:

Citation: Mohanty, Biswaranjan; Rimmer, Kieran; McMahon, Roisin; Headey, Stephen; Vazirani, Mansha; Shouldice, Stephen; Coincon, Mathieu; Tay, Stephanie; Morton, Craig; Simpson, Jamie; Martin, Jennifer; Scanlon, Martin. "Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1"  PLoS ONE 12, e0173436-e0173436 (2017).
PubMed: 28346540

Assembly members:

Assembly members:
entity_1, polymer, 190 residues, 21152.260 Da.
entity_1YO, 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 K-12   Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GDDYTAGKEYVELSSPVPVS QPGKIEVVELFWYGCPHCYA FEPTIVPWSEKLPADVHFVR LPALFGGIWNVHGQMFLTLE SMGVEHDVHNAVFEAIHKEH KKLATPEEMADFLAGKGVDK EKFLSTYNSFAIKGQMEKAK KLAMAYQVTGVPTMVVNGKY RFDIGSAGGPEETLKLADYL IEKERAAAKK

Data sets:
Data typeCount
13C chemical shifts106
1H chemical shifts318

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_1YO2

Entities:

Entity 1, entity_1 190 residues - 21152.260 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, entity_1YO - C10 H12 N4 S - 220.294 Da.

1   1YO

Samples:

sample_1: 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine 3.3 mM; PaDsbA1, [U-98% 13C; U-98% 15N], 0.3 mM; NaCl 50 mM; sodium phosphate 50 mM

sample_conditions_1: ionic strength: 100 mM; pH: 7.4; pressure: 1 bar; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D F1-13C,15N filtered F3-13Cedited [1H,1H]-NOESYsample_1isotropicsample_conditions_1

Software:

CARA, Keller and Wuthrich - chemical shift assignment

HADDOCK, Bonvin - structure calculation

TOPSPIN, Bruker Biospin - processing

XEASY, Bartels et al. - peak picking

NMR spectrometers:

  • Bruker AvanceII 800 MHz