BMRB Entry 16200

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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/BMR16200
MolProbity Validation Chart

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Title:
NMR Solution Structures of hexanoyl ACP (a non natural intermediate) from the actinorhodin polyketide synthase in Streptomyces coelicolor
Deposition date:
2009-03-07
Original release date:
2009-04-17
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:
hexanoyl ACP, polymer, 86 residues, 9133.160 Da.
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate, non-polymer, 456.491 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):

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

Data sets:
Data typeCount
13C chemical shifts355
15N chemical shifts91
1H chemical shifts597

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1hexanoyl ACP1
2SXH2

Entities:

Entity 1, hexanoyl 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, SXH - C17 H33 N2 O8 P S - 456.491 Da.

1   SXH

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; 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 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
3D HCCH-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'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 16199 16201 16202 16203 25284 25287
PDB
EMBL CAA45045 CAC44202
GB AIJ13577 EFD66960 EOY50075 KKD13304
REF NP_629239 WP_003973889
SP Q02054
AlphaFold Q02054

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SPARKY: Backbone or all simulated peaks