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Biological Magnetic Resonance Data Bank


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BMRB Entry 16203

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16203
MolProbity Validation Chart

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Title: NMR Solution Structures of 3,5-dioxohexyl ACP (a triketide mimic) from the actinorhodin polyketide synthase in Streptomyces coelicolor   PubMed: 19361520

Deposition date: 2009-03-08 Original release date: 2009-04-22

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:
3,5-dioxohexyl ACP, polymer, 86 residues, 9133.160 Da.
N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, non-polymer, 470.475 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):
3,5-dioxohexyl ACP: MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA

Data sets:
Data typeCount
13C chemical shifts362
15N chemical shifts92
1H chemical shifts605

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
13,5-dioxohexyl ACP1
2SXD2

Entities:

Entity 1, 3,5-dioxohexyl 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, SXD - C17 H31 N2 O9 P S - 470.475 Da.

1   SXD

Samples:

13C_15N_labelled_Sample: ACP1 – 2 mM; potassium phosphate 20 ± 2 mM; H2O 95%; D2O 5%

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 H(CCO)NH13C_15N_labelled_Sampleisotropicsample_conditions_1
3D C(CO)NH13C_15N_labelled_Sampleisotropicsample_conditions_1
3D HCCH-TOCSY13C_15N_labelled_Sampleisotropicsample_conditions_1
3D 1H-15N NOESY13C_15N_labelled_Sampleisotropicsample_conditions_1
3D 1H-13C NOESY13C_15N_labelled_Sampleisotropicsample_conditions_1
3D HNCO13C_15N_labelled_Sampleisotropicsample_conditions_1
2D 13C,15N Filtered NOESY13C_15N_labelled_Sampleisotropicsample_conditions_1
2D 13C F2 Filtered NOESY13C_15N_labelled_Sampleisotropicsample_conditions_1
2D 13C,15N Filtered TOCSY13C_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

NMR spectrometers:

  • Varian INOVA 600 MHz

Related Database Links:

BMRB 15658 15659 16196 16197 16199 16200 16201 16202 25284 25287
PDB
EMBL CAA45045 CAC44202
GB AIJ13577 EFD66960 EOY50075 KKD13304
REF NP_629239 WP_003973889
SP Q02054

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