BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

BMRB Entry 51435

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51435

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Title: ILV chemical shift assignments for COQ8A in the presence of 1 mM 2-propylphenol   PubMed: 35904798

Deposition date: 2022-05-09 Original release date: 2022-09-19

Authors: Lewis, Adam; Henzler-Wildman, Katherine

Citation: Murray, Nathan; Lewis, Adam; Rincon Pabon, Juan; Gross, Michael; Henzler-Wildman, Katherine; Pagliarini, David. "2-propylphenol Allosterically Modulates COQ8A to Enhance ATPase Activity"  ACS Chem. Biol. 17, 2031-2038 (2022).

Assembly members:
entity_1, polymer, 397 residues, Formula weight is not available

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pVP68K

Entity Sequences (FASTA):
entity_1: SSPFLSEANAERIVRTLCKV RGAALKLGQMLSIQDDAFIN PHLAKIFERVRQSADFMPLK QMMKTLNNDLGPNWRDKLEY FEERPFAAASIGQVHLARMK GGREVAMKIQYPGVAQSINS DVNNLMAVLNMSNMLPEGLF PEHLIDVLRRELALECDYQR EAACARKFRDLLKGHPFFYV PEIVDELCSPHVLTTELVSG FPLDQAEGLSQEIRNEICYN ILVLCLRELFEFHFMQTDPN WSNFFYDPQQHKVALLDFGA TREYDRSFTDLYIQIIRAAA DRDRETVRAKSIEMKFLTGY EVKVMEDAHLDAILILGEAF ASDEPFDFGTQSTTEKIHNL IPVMLRHRLVPPPEETYSLH RKMGGSFLICSKLKARFPCK AMFEEAYSNYCKRQAQQ

Data sets:
Data typeCount
13C chemical shifts62
1H chemical shifts186

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1COQ8A1

Entities:

Entity 1, COQ8A 397 residues - Formula weight is not available

1   SERSERPROPHELEUSERGLUALAASNALA
2   GLUARGILEVALARGTHRLEUCYSLYSVAL
3   ARGGLYALAALALEULYSLEUGLYGLNMET
4   LEUSERILEGLNASPASPALAPHEILEASN
5   PROHISLEUALALYSILEPHEGLUARGVAL
6   ARGGLNSERALAASPPHEMETPROLEULYS
7   GLNMETMETLYSTHRLEUASNASNASPLEU
8   GLYPROASNTRPARGASPLYSLEUGLUTYR
9   PHEGLUGLUARGPROPHEALAALAALASER
10   ILEGLYGLNVALHISLEUALAARGMETLYS
11   GLYGLYARGGLUVALALAMETLYSILEGLN
12   TYRPROGLYVALALAGLNSERILEASNSER
13   ASPVALASNASNLEUMETALAVALLEUASN
14   METSERASNMETLEUPROGLUGLYLEUPHE
15   PROGLUHISLEUILEASPVALLEUARGARG
16   GLULEUALALEUGLUCYSASPTYRGLNARG
17   GLUALAALACYSALAARGLYSPHEARGASP
18   LEULEULYSGLYHISPROPHEPHETYRVAL
19   PROGLUILEVALASPGLULEUCYSSERPRO
20   HISVALLEUTHRTHRGLULEUVALSERGLY
21   PHEPROLEUASPGLNALAGLUGLYLEUSER
22   GLNGLUILEARGASNGLUILECYSTYRASN
23   ILELEUVALLEUCYSLEUARGGLULEUPHE
24   GLUPHEHISPHEMETGLNTHRASPPROASN
25   TRPSERASNPHEPHETYRASPPROGLNGLN
26   HISLYSVALALALEULEUASPPHEGLYALA
27   THRARGGLUTYRASPARGSERPHETHRASP
28   LEUTYRILEGLNILEILEARGALAALAALA
29   ASPARGASPARGGLUTHRVALARGALALYS
30   SERILEGLUMETLYSPHELEUTHRGLYTYR
31   GLUVALLYSVALMETGLUASPALAHISLEU
32   ASPALAILELEUILELEUGLYGLUALAPHE
33   ALASERASPGLUPROPHEASPPHEGLYTHR
34   GLNSERTHRTHRGLULYSILEHISASNLEU
35   ILEPROVALMETLEUARGHISARGLEUVAL
36   PROPROPROGLUGLUTHRTYRSERLEUHIS
37   ARGLYSMETGLYGLYSERPHELEUILECYS
38   SERLYSLEULYSALAARGPHEPROCYSLYS
39   ALAMETPHEGLUGLUALATYRSERASNTYR
40   CYSLYSARGGLNALAGLNGLN

Samples:

sample_1: COQ8A, U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2, 50 uM; HEPES 20 mM; sodium chloride 100 mM; DSS 50 uM

sample_2: COQ8A, U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2, 50 uM; HEPES 20 mM; sodium chloride 100 mM; DSS 50 uM; 2-propylphenol 1 mM

sample_3: COQ8A, U-2H; U-15N; [13C,1H]-Vg1/2, 50 uM; HEPES 20 mM; sodium chloride 100 mM; DSS 50 uM

sample_4: COQ8A, U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2, 50 uM; HEPES 20 mM; sodium chloride 100 mM; DSS 50 uM

sample_5: COQ8A, U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2, 175 uM; HEPES 20 mM; sodium chloride 100 mM; DSS 50 uM

sample_6: COQ8A, U-2H; U-15N; [13C,1H]-Id1,Ld1/2,Vg1/2, 175 uM; HEPES 20 mM; sodium chloride 100 mM; DSS 50 uM; MgCl2 5 mM; AMP-PNP 2 mM

sample_7: COQ8A, U-2H; U-15N; [13C,1H]-Ld1/2-13C,Vg1/2-13C, 175 ± 50 uM; HEPES 20 mM; sodium chloride 100 mM; DSS 50 uM

sample_conditions_1: pH: 7.2; pressure: 1 atm; temperature: 303 K

sample_conditions_2: pD: 6.8 pD; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HMQCsample_1isotropicsample_conditions_1
2D 1H-13C HMQCsample_4isotropicsample_conditions_1
2D 1H-13C HMQCsample_5isotropicsample_conditions_1
4D 13C-separated NOESYsample_2isotropicsample_conditions_1
3D 13C-separated NOESYsample_6isotropicsample_conditions_2
3D 13C-separated NOESYsample_3isotropicsample_conditions_1
2D 1H-13C HMQCsample_7isotropicsample_conditions_1

Software:

NMRPipe - processing

CcpNMR - chemical shift assignment

NMR spectrometers:

  • Bruker AVANCE III 750 MHz
  • Varian VNMRS 800 MHz