BMRB Entry 34743
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34743
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: NMR structure of holo-acp
Deposition date: 2022-07-26 Original release date: 2023-03-14
Authors: Collin, S.; Weissman, K.; Chagot, B.; Gruez, A.
Citation: Collin, S.; Weissman, K.; Chagot, B.; Gruez, A.. "NMR structure of holo-acp" .
Assembly members:
entity_1, polymer, 86 residues, 8863.971 Da.
entity_PNS, non-polymer, 358.348 Da.
Natural source: Common Name: Streptomyces virginiae Taxonomy ID: 1961 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces virginiae
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: GPGSAAADDGRRAELADRVS
RTVADTIGRPAGSIGGHTSL
ESMGLDSVMIRALASRLSAE
VAPVGPEMLFGLRDLDELVD
HLVAAR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 349 |
| 15N chemical shifts | 94 |
| 1H chemical shifts | 581 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 86 residues - 8863.971 Da.
| 1 | GLY | PRO | GLY | SER | ALA | ALA | ALA | ASP | ASP | GLY | ||||
| 2 | ARG | ARG | ALA | GLU | LEU | ALA | ASP | ARG | VAL | SER | ||||
| 3 | ARG | THR | VAL | ALA | ASP | THR | ILE | GLY | ARG | PRO | ||||
| 4 | ALA | GLY | SER | ILE | GLY | GLY | HIS | THR | SER | LEU | ||||
| 5 | GLU | SER | MET | GLY | LEU | ASP | SER | VAL | MET | ILE | ||||
| 6 | ARG | ALA | LEU | ALA | SER | ARG | LEU | SER | ALA | GLU | ||||
| 7 | VAL | ALA | PRO | VAL | GLY | PRO | GLU | MET | LEU | PHE | ||||
| 8 | GLY | LEU | ARG | ASP | LEU | ASP | GLU | LEU | VAL | ASP | ||||
| 9 | HIS | LEU | VAL | ALA | ALA | ARG |
Entity 2, unit_2 - C11 H23 N2 O7 P S - 358.348 Da.
| 1 | PNS |
Samples:
sample_1: virginiamycin ACP6, [U-100% 13C; U-100% 15N], 1.0 mM; sodium phosphate 100 mM
sample_conditions_1: ionic strength: 0.1 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | anisotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | anisotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | anisotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | anisotropic | sample_conditions_1 |
| 3D CCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H(C12,N14) NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H(C12,N14)-1H(C12,N14) NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
NMRFAM-SPARKY, Lee W, Tonelli M, Markley JL - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts