BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 16201

Title: NMR Solution Structures of octanoyl ACP (a non-natural intermediate) from the actinorhodin polyketide synthase in Streptomyces coelicolor   PubMed: 19361520

Deposition date: 2009-03-08 Original release date: 2009-04-17

Authors: Crump, Matthew; Evans, Simon; Williams, Christopher

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).

Assembly members:
octanoyl ACP, polymer, 86 residues, 9133.160 Da.
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate, non-polymer, 484.544 Da.

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

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

Entity Sequences (FASTA):
octanoyl ACP: MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA

Data sets:
Data typeCount
13C chemical shifts362
15N chemical shifts92
1H chemical shifts611

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1octanoyl ACP1
2SXO2

Entities:

Entity 1, octanoyl 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, SXO - C19 H37 N2 O8 P S - 484.544 Da.

1   SXO

Samples:

13C_15N_labelled_Sample: potassium phosphate 20 ± 2 mM; sodium azide 1 ± 0.1 mM; 4 -phosphopantetheine chain acylated with an octanoyl group1 – 2 mM

sample_conditions_1: 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, . - 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 16199 16200 16202 16203 25284 25287
PDB
EMBL CAA45045 CAC44202
GB AIJ13577 EFD66960 EOY50075 KKD13304
REF NP_629239 WP_003973889
SP Q02054

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts