BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18988

Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for Pseudomonas Aeruginosa heme oxyengase apo and in presence of selected compounds   PubMed: 23379514

Deposition date: 2013-01-30 Original release date: 2013-03-04

Authors: Hom, Kellie; Wilks, Angela

Citation: Hom, Kellie; Heinzl, Geoffrey; Eakanunkul, Suntara; Lopes, Pedro; Xue, Fengtian; Mackerell, Alexander; Wilks, Angela. "Small Molecule Antivirulents Targeting the Iron-Regulated Heme Oxygenase (HemO) of P. aeruginosa."  J. Med. Chem. 56, 2097-2109 (2013).

Assembly members:
apo_paHO, polymer, 198 residues, Formula weight is not available

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET23a

Entity Sequences (FASTA):
apo_paHO: MDTLAPESTRQNLRSQRLNL LTNEPHQRLESLVKSKEPFA SRDNFARFVAAQYLFQHDLE PLYRNEALARLFPGLASRAR DDAARADLADLGHPVPEGDQ SVREADLSLAEALGWLFVSE GSKLGAAFLFKKAAALELDE NFGARHLAEPEGGRAQGWKS FVAILDGIELNEEEERLAAK GASDAFNRFGDLLERTFA

Data sets:
Data typeCount
13C chemical shifts478
15N chemical shifts149
1H chemical shifts152

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1apo_paHO1

Entities:

Entity 1, apo_paHO 198 residues - Formula weight is not available

1   METASPTHRLEUALAPROGLUSERTHRARG
2   GLNASNLEUARGSERGLNARGLEUASNLEU
3   LEUTHRASNGLUPROHISGLNARGLEUGLU
4   SERLEUVALLYSSERLYSGLUPROPHEALA
5   SERARGASPASNPHEALAARGPHEVALALA
6   ALAGLNTYRLEUPHEGLNHISASPLEUGLU
7   PROLEUTYRARGASNGLUALALEUALAARG
8   LEUPHEPROGLYLEUALASERARGALAARG
9   ASPASPALAALAARGALAASPLEUALAASP
10   LEUGLYHISPROVALPROGLUGLYASPGLN
11   SERVALARGGLUALAASPLEUSERLEUALA
12   GLUALALEUGLYTRPLEUPHEVALSERGLU
13   GLYSERLYSLEUGLYALAALAPHELEUPHE
14   LYSLYSALAALAALALEUGLULEUASPGLU
15   ASNPHEGLYALAARGHISLEUALAGLUPRO
16   GLUGLYGLYARGALAGLNGLYTRPLYSSER
17   PHEVALALAILELEUASPGLYILEGLULEU
18   ASNGLUGLUGLUGLUARGLEUALAALALYS
19   GLYALASERASPALAPHEASNARGPHEGLY
20   ASPLEULEUGLUARGTHRPHEALA

Samples:

sample_1: apo_paHO, [U-100% 13C; U-100% 15N; U-80% 2H], 0.5 – 1 mM; D2O, [U-2H], 5%; H2O 95%; TSP 0.1 mM; potassium chloride 100 mM; potassium phosphate 50 mM

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HCACOsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

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

NMR spectrometers:

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

Related Database Links:

PDB
DBJ BAK88201 BAP21209 BAP52771 BAQ41910 BAR69581
EMBL CAW29411 CCQ86695 CDH72864 CDH79159 CDM47563
GB AAC15188 AAG04061 ABJ09815 ABR86746 AEO76847
REF NP_249363 WP_003085321 WP_003111712 WP_003160831 WP_004364213

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