BMRB Entry 16201
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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/BMR16201
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Title: NMR Solution Structures of octanoyl ACP (a non-natural intermediate) from the actinorhodin polyketide synthase in Streptomyces coelicolor PubMed: 19361520
Deposition date: 2009-03-08 Original release date: 2009-04-17
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:
octanoyl ACP, polymer, 86 residues, 9133.160 Da.
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate, 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):
octanoyl ACP: MATLLTTDDLRRALVESAGE
TDGTDLSGDFLDLRFEDIGY
DSLALMETAARLESRYGVSI
PDDVAGRVDTPRELLDLING
ALAEAA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 362 |
| 15N chemical shifts | 92 |
| 1H chemical shifts | 611 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | octanoyl ACP | 1 |
| 2 | SXO | 2 |
Entities:
Entity 1, octanoyl ACP 86 residues - 9133.160 Da.
| 1 | MET | ALA | THR | LEU | LEU | THR | THR | ASP | ASP | LEU | ||||
| 2 | ARG | ARG | ALA | LEU | VAL | GLU | SER | ALA | GLY | GLU | ||||
| 3 | THR | ASP | GLY | THR | ASP | LEU | SER | GLY | ASP | PHE | ||||
| 4 | LEU | ASP | LEU | ARG | PHE | GLU | ASP | ILE | GLY | TYR | ||||
| 5 | ASP | SER | LEU | ALA | LEU | MET | GLU | THR | ALA | ALA | ||||
| 6 | ARG | LEU | GLU | SER | ARG | TYR | GLY | VAL | SER | ILE | ||||
| 7 | PRO | ASP | ASP | VAL | ALA | GLY | ARG | VAL | ASP | THR | ||||
| 8 | PRO | ARG | GLU | LEU | LEU | ASP | LEU | ILE | ASN | GLY | ||||
| 9 | ALA | LEU | ALA | GLU | ALA | ALA |
Entity 2, SXO - C19 H37 N2 O8 P S - 484.544 Da.
| 1 | SXO |
Samples:
13C_15N_labelled_Sample: potassium phosphate 20 ± 2 mM; sodium azide 1 ± 0.1 mM; 4 -phosphopantetheine chain acylated with an octanoyl group1 – 2 mM
sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D C(CO)NH | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D HNCO | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D HNCACB | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D HNHA | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 2D 13C,15N filtered NOESY | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 2D 13C,15N filtered TOCSY | 13C_15N_labelled_Sample | isotropic | sample_conditions_1 |
| 2D F2-13C filtered NOESY | 13C_15N_labelled_Sample | isotropic | sample_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
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Varian INOVA 600 MHz
Related Database Links:
| BMRB | 15658 15659 16196 16197 16199 16200 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:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts