BMRB Entry 36151

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36151

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Title:
An anthrahydroquino-Gama-pyrone synthase Txn09 complexed with PDM
Deposition date:
2018-01-05
Original release date:
2025-10-11
Authors:
Song, Y.; Cao, C.
Citation:

Citation: Hou, Xian-Feng; Song, Yu-Jiao; Zhang, Mei; Lan, Wenxian; Meng, Song; Wang, Chunxi; Pan, Hai-Xue; Cao, Chunyang; Tang, Gong-Li. "Enzymology of Anthraquinone-g-Pyrone Ring Formation in Complex Aromatic Polyketide Biosynthesis."  Angew. Chem Int Ed Engl. 57, 13475-13479 (2018).
PubMed: 30151879

Assembly members:

Assembly members:
TxnO9, polymer, 154 residues, 17451.539 Da.
11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione, non-polymer, 378.375 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 42235   Superkingdom: Bacteria   Kingdom: Bacillati   Genus/species: Streptomyces bottropensis

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli K-12

Entity Sequences (FASTA):

Entity Sequences (FASTA):
TxnO9: MPEEIPDVRKSVVVAASVEH CFEVFTSRPADWWPPSHVLV KKERAGLAFEPFVGGRYYEW DIDGTEIVWGRILEWDPPHR LAMTWRIDGHWQSVPDDDRA SEIEVDFVPNGSGGTRVELA HVKLHRHGDGAWNIHKALDG PSPGETLARFANVI

Data sets:
Data typeCount
13C chemical shifts598
15N chemical shifts142
1H chemical shifts960

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_9692

Entities:

Entity 1, entity_1 154 residues - 17451.539 Da.

1   METPROGLUGLUILEPROASPVALARGLYS
2   SERVALVALVALALAALASERVALGLUHIS
3   CYSPHEGLUVALPHETHRSERARGPROALA
4   ASPTRPTRPPROPROSERHISVALLEUVAL
5   LYSLYSGLUARGALAGLYLEUALAPHEGLU
6   PROPHEVALGLYGLYARGTYRTYRGLUTRP
7   ASPILEASPGLYTHRGLUILEVALTRPGLY
8   ARGILELEUGLUTRPASPPROPROHISARG
9   LEUALAMETTHRTRPARGILEASPGLYHIS
10   TRPGLNSERVALPROASPASPASPARGALA
11   SERGLUILEGLUVALASPPHEVALPROASN
12   GLYSERGLYGLYTHRARGVALGLULEUALA
13   HISVALLYSLEUHISARGHISGLYASPGLY
14   ALATRPASNILEHISLYSALALEUASPGLY
15   PROSERPROGLYGLUTHRLEUALAARGPHE
16   ALAASNVALILE

Entity 2, entity_969 - C22 H18 O6 - 378.375 Da.

1   969

Samples:

sample_1: Txn09, [U-99% 13C; U-99% 15N], 0.7 mM; sodium chloride 50 mM; sodium phosphate 20 mM; DMSO 10 % v/v; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 60 mM; pH: 7.4; pressure: 1 atm; temperature: 293 K

sample_conditions_2: ionic strength: 60 mM; pH: 7.4; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_2
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_2
3D HCCH-TOCSYsample_1isotropicsample_conditions_2
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_2
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_2
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
2D filtered NOESYsample_1isotropicsample_conditions_2
2D filtered TOCSYsample_1isotropicsample_conditions_2
3D edited/filtered NOESYsample_1isotropicsample_conditions_2

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

SPARKY, Goddard - chemical shift assignment

SPARKY, Goddard - peak picking

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

NMR spectrometers:

  • Agilent DD2 600 MHz
  • Agilent DD2 800 MHz

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