BMRB Entry 16199

Title:
NMR Solution Structures of butyryl-ACP (a non-polar, non pathway intermediate) from the actinorhodin polyketide synthase in Streptomyces coelicolor
Deposition date:
2009-03-07
Original release date:
2009-04-22
Authors:
Crump, Matthew; Evans, Simon; Williams, Christopher
Citation:

Citation: Evans, Simon; Williams, Christopher; Arthur, Christopher; Ploskon, Eliza; Wattana-Amorn, Pakorn; Cox, Russell; Crosby, John; Willis, Christine; Simpson, Thomas; Crump, Matthew. "Probing the interactions of early polyketide intermediates with the actinorhodin ACP from S. coelicolor A3(2)"  J. Mol. Biol. 389, 511-528 (2009).
PubMed: 19361520

Assembly members:

Assembly members:
butyryl-ACP, polymer, 86 residues, 9133.160 Da.
THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER, non-polymer, 428.438 Da.

Natural source:

Natural source:   Common Name: Streptomyces coelicolor   Taxonomy ID: 1902   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptomyces coelicolor

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET11c

Entity Sequences (FASTA):

Data sets:
Data typeCount
13C chemical shifts361
15N chemical shifts92
1H chemical shifts603

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1butyryl-ACP1
2PSR2

Entities:

Entity 1, butyryl-ACP 86 residues - 9133.160 Da.

1   METALATHRLEULEUTHRTHRASPASPLEU
2   ARGARGALALEUVALGLUSERALAGLYGLU
3   THRASPGLYTHRASPLEUSERGLYASPPHE
4   LEUASPLEUARGPHEGLUASPILEGLYTYR
5   ASPSERLEUALALEUMETGLUTHRALAALA
6   ARGLEUGLUSERARGTYRGLYVALSERILE
7   PROASPASPVALALAGLYARGVALASPTHR
8   PROARGGLULEULEUASPLEUILEASNGLY
9   ALALEUALAGLUALAALA

Entity 2, PSR - C15 H29 N2 O8 P S - 428.438 Da.

1   PSR

Samples:

13C_15N_labelled_Sample: ACP, [U-98% 13C; U-98% 15N], 1 – 2 mM; potassium phosphate 20 ± 2 mM; sodium azide 1 ± 0.1 mM; H2O 95%; D2O 5%

sample_conditions_1: pH: 5.5; pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC13C_15N_labelled_Sampleisotropicsample_conditions_1
3D CBCA(CO)NH13C_15N_labelled_Sampleisotropicsample_conditions_1
3D C(CO)NH13C_15N_labelled_Sampleisotropicsample_conditions_1
3D HNCO13C_15N_labelled_Sampleisotropicsample_conditions_1
3D HNCACB13C_15N_labelled_Sampleisotropicsample_conditions_1
3D H(CCO)NH13C_15N_labelled_Sampleisotropicsample_conditions_1
3D HCCH-TOCSY13C_15N_labelled_Sampleisotropicsample_conditions_1
3D HNHA13C_15N_labelled_Sampleisotropicsample_conditions_1
3D 1H-15N NOESY13C_15N_labelled_Sampleisotropicsample_conditions_1
3D 1H-13C NOESY13C_15N_labelled_Sampleisotropicsample_conditions_1
2D 13C,15N filtered NOESY13C_15N_labelled_Sampleisotropicsample_conditions_1
2D 13C,15N filtered TOCSY13C_15N_labelled_Sampleisotropicsample_conditions_1
2D F2-13C filtered NOESY13C_15N_labelled_Sampleisotropicsample_conditions_1

Software:

Analysis_(CCPN) v1.0, Rasmus H. Fogh, Wim F. Vranken, Wayne Boucher, Tim J. Stevens and Ernest D. Laue - chemical shift assignment, peak picking

ARIA v1.2, Linge, O'Donoghue and Nilges - structure solution

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

NMR spectrometers:

  • Varian INOVA 600 MHz

Related Database Links:

BMRB 15658 15659 16196 16197 16200 16201 16202 16203 25284 25287
PDB
EMBL CAA45045 CAC44202
GB AIJ13577 EFD66960 EOY50075 KKD13304
REF NP_629239 WP_003973889
SP Q02054
AlphaFold Q02054

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