BMRB Entry 36485

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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/BMR36485
MolProbity Validation Chart

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NMR-STAR v3 text file.
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Title:
Solution structure of subunit epsilon of the Mycobacterium abscessus F-ATP synthase
Deposition date:
2022-04-20
Original release date:
2025-10-26
Authors:
Shin, J.; Grueber, G.; Harikishore, A.; Wong, C.; Prya, R.; Dick, T.
Citation:

Citation: Shin, Joon; Harikishore, Amaravadhi; Wong, Chui Fann; Ragunathan, Priya; Dick, Thomas; Gruber, Gerhard. "Atomic solution structure of Mycobacterium abscessus F-ATP synthase subunit e and identification of Ep1MabF1 as a targeted inhibitor."  FEBS J. 289, 6308-6323 (2022).
PubMed: 35612822

Assembly members:

Assembly members:
ATP synthase epsilon chain, polymer, 127 residues, 13903.489 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 36809   Superkingdom: Bacteria   Kingdom: Bacillati   Genus/species: Mycobacteroides abscessus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
ATP synthase epsilon chain: MHHHHHHSEIDVEIVAVERE IWSGKATFVFTRTTSGEIGI LPHHIPLVAQLVDDAAVKIE REGSDDLWWAIDGGFLSITD TKVSILAESAQARADIDEAK AKTDSGSEDPRVAAQGRARL RALGQTV

Data sets:
Data typeCount
13C chemical shifts442
15N chemical shifts105
1H chemical shifts756

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 127 residues - 13903.489 Da.

1   METHISHISHISHISHISHISSERGLUILE
2   ASPVALGLUILEVALALAVALGLUARGGLU
3   ILETRPSERGLYLYSALATHRPHEVALPHE
4   THRARGTHRTHRSERGLYGLUILEGLYILE
5   LEUPROHISHISILEPROLEUVALALAGLN
6   LEUVALASPASPALAALAVALLYSILEGLU
7   ARGGLUGLYSERASPASPLEUTRPTRPALA
8   ILEASPGLYGLYPHELEUSERILETHRASP
9   THRLYSVALSERILELEUALAGLUSERALA
10   GLNALAARGALAASPILEASPGLUALALYS
11   ALALYSTHRASPSERGLYSERGLUASPPRO
12   ARGVALALAALAGLNGLYARGALAARGLEU
13   ARGALALEUGLYGLNTHRVAL

Samples:

15N_sample: Mycobacterium abscessus F-ATP synthase subunit epsilon, [U-15N], 0.5 mM; sodium azide 0.01 % v/v; sodium chloride 150 mM; TRIS 50 mM; H2O 90%; D2O, [U-2H], 10%

13C_15N_sample: Mycobacterium abscessus F-ATP synthase subunit epsilon, [U-100% 13C; U-100% 15N], 0.5 mM; sodium azide 0.01 % v/v; sodium chloride 150 mM; TRIS 50 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 150 mM; pH: 7.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC15N_sampleisotropicsample_conditions_1
3D HNCACB13C_15N_sampleisotropicsample_conditions_1
3D CBCA(CO)NH13C_15N_sampleisotropicsample_conditions_1
3D HNCA13C_15N_sampleisotropicsample_conditions_1
3D HN(CO)CA13C_15N_sampleisotropicsample_conditions_1
3D HNCO13C_15N_sampleisotropicsample_conditions_1
3D HCCH-TOCSY13C_15N_sampleisotropicsample_conditions_1
3D 1H-15N NOESY13C_15N_sampleisotropicsample_conditions_1
3D 1H-13C NOESY13C_15N_sampleisotropicsample_conditions_1

Software:

TopSpin, Bruker Biospin - collection

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

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

Sparky, Goddard - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

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