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Biological Magnetic Resonance Data Bank


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BMRB Entry 16196

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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/BMR16196
MolProbity Validation Chart

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Title: Solution Structure of the acetyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor   PubMed: 19361520

Deposition date: 2009-03-06 Original release date: 2009-04-17

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

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:
acetyl Actinorhodin Acyl Carrier, polymer, 86 residues, 9133.160 Da.
THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER, non-polymer, 400.385 Da.

Natural source:   Common Name: high GC Gram+   Taxonomy ID: 100226   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptomyces coelicolor

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

Entity Sequences (FASTA):
acetyl Actinorhodin Acyl Carrier: MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA

Data sets:
Data typeCount
13C chemical shifts355
15N chemical shifts92
1H chemical shifts599

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1acetyl Actinorhodin Acyl Carrier1
2SXA2

Entities:

Entity 1, acetyl Actinorhodin Acyl Carrier 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, SXA - C13 H25 N2 O8 P S - 400.385 Da.

1   SXA

Samples:

sample_1: Acyl Carrier Protein, [U-98% 13C; U-98% 15N], 1-2 ± 0.2 mM; 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 HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1

Software:

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

ANALYSIS v1.0, Tim Stevens, Wayne Boucher (CCPN) - chemical shift assignment, data analysis, peak picking

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

NMR spectrometers:

  • Varian INOVA 600 MHz

Related Database Links:

BMRB 15658 15659 16197 16199 16200 16201 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:
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