BMRB Entry 25284
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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/BMR25284
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Title: Solution Structure of the 3,7-dioxo-octyl 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_SDO, non-polymer, 482.529 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
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 339 |
| 15N chemical shifts | 86 |
| 1H chemical shifts | 573 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
| 2 | SDO | 2 |
Entities:
Entity 1, entity 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, SDO - C19 H35 N2 O8 P S - 482.529 Da.
| 1 | SDO |
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: 0 M; pH: 5.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution
NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing, refinement
VNMRJ v4, Varian - collection
ARIA, Linge, O'Donoghue and Nilges - structure solution
Analysis v1.15, CCPN - chemical shift assignment, data analysis, peak picking
TALOS, Cornilescu, Delaglio and Bax - data analysis
NMR spectrometers:
- Agilent Unity 600 MHz
Related Database Links:
| BMRB | 15658 15659 16196 16197 16199 16200 16201 16202 16203 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