BMRB Entry 26609

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR26609

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Title:
Backbone 1H, 13C, and 15N Chemical Shift Assignments for the active domains of the type II topoisomerases from Pseudomonas aeruginosa with a bis-pyridylurea inhibitor
Deposition date:
2015-07-13
Original release date:
2015-12-18
Authors:
Li, Yan; Ng, Hui Qi; Lee, Michelle Yueqi; Huang, Qiwei; Wong, Ying Lei; Kang, CongBao
Citation:

Citation: Kang, CongBao; Li, Yan; Cherian, Joseph; Liu, Boping; Ng, Hui Qi; Lee, Michelle Yueqi; Poh, Zhi Ying; Wong, Yun Xuan; Huang, Qiwei; Wong, Ying Lei; Hung, Alvin; Hill, Jeffrey; Keller, Thomas H. "Biophysical Studies of Bacterial Topoisomerases Substantiate Their Binding Modes to an Inhibitor"  Biophys. J. 109, 1969-1977 (2015).
PubMed: 26536273

Assembly members:

Assembly members:
Pseudomonas_aeruginosa_active_domains_of_the_type_II_topoisomerases, polymer, 225 residues, Formula weight is not available
6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid, non-polymer, 437.396 Da.

Natural source:

Natural source:   Common Name: g-proteobacteria   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: pET29b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Pseudomonas_aeruginosa_active_domains_of_the_type_II_topoisomerases: MATYNADAIEVLSGLDPVRK RPGMYTDTTRPNHLAQEVID NSVDEALAGHAKSVQVILHQ DNSLEVIDDGRGMPVDIHPE EGVPGVELILTKLHAGGKFS NKNYQFSGGLHGVGISVVNA LSTRVEVRVKRDANEYRMTF ADGFKDSDLEVIGTVGKRNT GTSVHFWPDPKYFDSAKFSV SRLKHVLKAKAVLCPGLSVV FEDKNTGERVEWHFEDGLEH HHHHH

Data sets:
Data typeCount
13C chemical shifts612
15N chemical shifts204
1H chemical shifts204

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1active domains of the type II topoisomerases1
2bis-pyridylurea inhibitor2

Entities:

Entity 1, active domains of the type II topoisomerases 225 residues - Formula weight is not available

1   METALATHRTYRASNALAASPALAILEGLU
2   VALLEUSERGLYLEUASPPROVALARGLYS
3   ARGPROGLYMETTYRTHRASPTHRTHRARG
4   PROASNHISLEUALAGLNGLUVALILEASP
5   ASNSERVALASPGLUALALEUALAGLYHIS
6   ALALYSSERVALGLNVALILELEUHISGLN
7   ASPASNSERLEUGLUVALILEASPASPGLY
8   ARGGLYMETPROVALASPILEHISPROGLU
9   GLUGLYVALPROGLYVALGLULEUILELEU
10   THRLYSLEUHISALAGLYGLYLYSPHESER
11   ASNLYSASNTYRGLNPHESERGLYGLYLEU
12   HISGLYVALGLYILESERVALVALASNALA
13   LEUSERTHRARGVALGLUVALARGVALLYS
14   ARGASPALAASNGLUTYRARGMETTHRPHE
15   ALAASPGLYPHELYSASPSERASPLEUGLU
16   VALILEGLYTHRVALGLYLYSARGASNTHR
17   GLYTHRSERVALHISPHETRPPROASPPRO
18   LYSTYRPHEASPSERALALYSPHESERVAL
19   SERARGLEULYSHISVALLEULYSALALYS
20   ALAVALLEUCYSPROGLYLEUSERVALVAL
21   PHEGLUASPLYSASNTHRGLYGLUARGVAL
22   GLUTRPHISPHEGLUASPGLYLEUGLUHIS
23   HISHISHISHISHIS

Entity 2, bis-pyridylurea inhibitor - C18 H14 F3 N5 O3 S - 437.396 Da.

1   1YM

Samples:

sample_1: Pseudomonas aeruginosa active domains of the type II topoisomerases, [U-13C; U-15N; U-2H], 0.8 mM; bis-pyridylurea inhibitor 1.0 mM; sodium phosphate 20 mM; potassium chloride 180 mM; DTT 2 mM; EDTA 0.5 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 180 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1

Software:

X-PLOR_NIH, Bruker Biospin, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax, Johnson, One Moon Scientific, Keller and Wuthrich - chemical shift assignment, processing

NMR spectrometers:

  • Bruker Avance 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks