BMRB Entry 17416

Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17416

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

Title:
Aquifex aeolicus LpxC/CHIR-090 complex
Deposition date:
2011-01-19
Original release date:
2011-02-16
Authors:
Zhou, Pei
Citation:

Citation: Barb, Adam; Jiang, Ling; Raetz, Christian; Zhou, Pei. "Structure of the deacetylase LpxC bound to the antibiotic CHIR-090: Time-dependent inhibition and specificity in ligand binding"  Proc. Natl. Acad. Sci. U.S.A. 104, 18433-18438 (2007).
PubMed: 18025458

Assembly members:

Assembly members:
AaLpxC, polymer, 274 residues, Formula weight is not available
C90, non-polymer, 437.488 Da.

Natural source:

Natural source:   Common Name: Aquifex aeolicus   Taxonomy ID: 63363   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Aquifex aeolicus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET21a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
AaLpxC: MGLEKTVKEKLSFEGVGIHT GEYSKLIIHPEKEGTGIRFF KNGVYIPARHEFVVHTNHST DLGFKGQRIKTVEHILSVLH LLEITNVTIEVIGNEIPILD GSGWEFYEAIRKNILNQNRE IDYFVVEEPIIVEDEGRLIK AEPSDTLEVTYEGEFKNFLG RQKFTFVEGNEEEIVLARTF AFDWEIEHIKKVGLGKGGSL KNTLVLGKDKVYNPEGLRYE NEPVRHKVFDLIGDLYLLGS PVKGKFYSFRGGHSLNVKLV KELAKKQKLTRDLP

Data sets:
Data typeCount
13C chemical shifts1095
15N chemical shifts266
1H chemical shifts2021

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1AaLpxC1
2CHIR-0902

Entities:

Entity 1, AaLpxC 274 residues - Formula weight is not available

1   METGLYLEUGLULYSTHRVALLYSGLULYS
2   LEUSERPHEGLUGLYVALGLYILEHISTHR
3   GLYGLUTYRSERLYSLEUILEILEHISPRO
4   GLULYSGLUGLYTHRGLYILEARGPHEPHE
5   LYSASNGLYVALTYRILEPROALAARGHIS
6   GLUPHEVALVALHISTHRASNHISSERTHR
7   ASPLEUGLYPHELYSGLYGLNARGILELYS
8   THRVALGLUHISILELEUSERVALLEUHIS
9   LEULEUGLUILETHRASNVALTHRILEGLU
10   VALILEGLYASNGLUILEPROILELEUASP
11   GLYSERGLYTRPGLUPHETYRGLUALAILE
12   ARGLYSASNILELEUASNGLNASNARGGLU
13   ILEASPTYRPHEVALVALGLUGLUPROILE
14   ILEVALGLUASPGLUGLYARGLEUILELYS
15   ALAGLUPROSERASPTHRLEUGLUVALTHR
16   TYRGLUGLYGLUPHELYSASNPHELEUGLY
17   ARGGLNLYSPHETHRPHEVALGLUGLYASN
18   GLUGLUGLUILEVALLEUALAARGTHRPHE
19   ALAPHEASPTRPGLUILEGLUHISILELYS
20   LYSVALGLYLEUGLYLYSGLYGLYSERLEU
21   LYSASNTHRLEUVALLEUGLYLYSASPLYS
22   VALTYRASNPROGLUGLYLEUARGTYRGLU
23   ASNGLUPROVALARGHISLYSVALPHEASP
24   LEUILEGLYASPLEUTYRLEULEUGLYSER
25   PROVALLYSGLYLYSPHETYRSERPHEARG
26   GLYGLYHISSERLEUASNVALLYSLEUVAL
27   LYSGLULEUALALYSLYSGLNLYSLEUTHR
28   ARGASPLEUPRO

Entity 2, CHIR-090 - C24 H27 N3 O5 - 437.488 Da.

1   C90

Samples:

sample_1: AaLpxC, [U-100% 13C; U-100% 15N], 0.5 – 1 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.1 M; pH: 6.5; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

  • Varian INOVA 800 MHz
  • Varian INOVA 600 MHz

Related Database Links:

PDB
GB AAC07605
REF NP_214214 WP_010881151
SP O67648
AlphaFold O67648

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