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Biological Magnetic Resonance Data Bank


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BMRB Entry 25287

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25287
MolProbity Validation Chart

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Title: Solution Structure of the 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor

Deposition date: 2014-10-15 Original release date: 2015-10-19

Authors: Dong, Xu; Bailey, Christopher; Williams, Christopher; Crosby, John; Simpson, Thomas; Willis, Christine; Crump, Matthew

Citation: Dong, Xu; Bailey, Christopher; Williams, Christopher; Crosby, John; Simpson, Thomas; Willis, Christine; Crump, Matthew. "ACP-ligand recognition: Selection of derivatized aromatic biosynthetic intermediates"  Org. Biomol. Chem. ., .-..

Assembly members:
entity, polymer, 86 residues, 9133.160 Da.
entity_SXR, non-polymer, 502.561 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):
entity: MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA

Data sets:
Data typeCount
13C chemical shifts355
15N chemical shifts90
1H chemical shifts602

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity1
2SXR2

Entities:

Entity 1, entity 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, SXR - C22 H35 N2 O7 P S - 502.561 Da.

1   SXR

Samples:

sample_1: entity, [U-98% 13C; U-98% 15N], 1.5 ± 0.2 mM; potassium phosphate 20 ± 2 mM; H2O 95 ± 1 %; D2O 5 ± 1 %

sample_conditions_1: ionic strength: 20 mM; 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 C(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1

Software:

ARIA v2.2, Linge, O'Donoghue and Nilges - structure solution

Analysis vv1.15, CCPN - chemical shift assignment, data analysis, peak picking

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

VNMR, Varian - collection

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

TALOS, Cornilescu, Delaglio and Bax - data analysis, geometry optimization

NMR spectrometers:

  • Agilent Unity 600 MHz

Related Database Links:

PDB
BMRB 15658 15659 16196 16197 16199 16200 16201 16202 16203 25284
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