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Biological Magnetic Resonance Data Bank


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BMRB Entry 16525

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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/BMR16525
MolProbity Validation Chart

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Title: NMR solution structures of 3-oxooctanyl-ACP from Streptomyces coelicolor Fatty Acid Synthase   PubMed: 20659690

Deposition date: 2009-09-29 Original release date: 2010-09-03

Authors: Ploskon, Eliza; Arthur, Christopher; Crump, Matthew

Citation: Ploskon, Eliza; Arthur, Christopher; Kanari, Amelia; Wattana-amorn, Pakorn; Williams, Christopher; Crosby, John; Simpson, Thomas; Willis, Christine; Crump, Matthew. "Recognition of intermediate functionality by acyl carrier protein over a complete cycle of fatty acid biosynthesis"  Chem. Biol. 17, 776-785 (2010).

Assembly members:
ACP, polymer, 81 residues, 8793.860 Da.
[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate, 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):
ACP: AATQEEIVAGLAEIVNEIAG IPVEDVKLDKSFTDDLDVDS LSMVEVVVAAEERFDVKIPD DDVKNLKTVGDATKYILDHQ A

Data sets:
Data typeCount
13C chemical shifts269
15N chemical shifts82
1H chemical shifts601

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1ACP1
23-oxooctanyl phosphopantetheine2

Entities:

Entity 1, ACP 81 residues - 8793.860 Da.

1   ALAALATHRGLNGLUGLUILEVALALAGLY
2   LEUALAGLUILEVALASNGLUILEALAGLY
3   ILEPROVALGLUASPVALLYSLEUASPLYS
4   SERPHETHRASPASPLEUASPVALASPSER
5   LEUSERMETVALGLUVALVALVALALAALA
6   GLUGLUARGPHEASPVALLYSILEPROASP
7   ASPASPVALLYSASNLEULYSTHRVALGLY
8   ASPALATHRLYSTYRILELEUASPHISGLN
9   ALA

Entity 2, 3-oxooctanyl phosphopantetheine - C19 H37 N2 O8 P S - 484.544 Da.

1   SYO

Samples:

sample_1: potassium phosphate 50 mM; sodium azide 0.5 mM; 3-oxooctanyl phosphopantetheine 1 mM; ACP, [U-99% 13C; U-99% 15N], 1 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
2D 13C,15N Filtered NOESYsample_1isotropicsample_conditions_1
2D 13C,15N Filtered TOCSYsample_1isotropicsample_conditions_1
2D F2 13C Filtered NOESYsample_1isotropicsample_conditions_1

Software:

ARIA v1.2, Linge, O, . - refinement, structure solution

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

CCPN_Analysis v1.0, Fogh, Vranken, Boucher, Stevens, Laue - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Varian INOVA 600 MHz

Related Database Links:

BMRB 16524 16526 16527 16528
PDB
EMBL CAA60201 CAB62721
GB AIJ16063 AKN69294 EFD69505 EOY47436 KKD12355
REF NP_626635 WP_003976417 WP_018530896 WP_030777934 WP_052842858

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