BMRB Entry 31036
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31036
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Title: Aspartimidylated Graspetide Amycolimiditide PubMed: 36394830
Deposition date: 2022-08-04 Original release date: 2022-11-09
Authors: Link, A.; Choi, B.
Citation: Choi, Brian; Elashal, Hader; Cao, Li; Link, A James. "Mechanistic Analysis of the Biosynthesis of the Aspartimidylated Graspetide Amycolimiditide" J. Am. Chem. Soc. 144, 21628-21639 (2022).
Assembly members:
entity_1, polymer, 29 residues, 3213.152 Da.
Natural source: Common Name: Amycolatopsis cihanbeyliensis Taxonomy ID: 1128664 Superkingdom: Bacteria Kingdom: not available Genus/species: Amycolatopsis cihanbeyliensis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3) Vector: pBC051
Entity Sequences (FASTA):
entity_1: HTDGQTNTVTDGGDGRYTNK
DSDTDHRED
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 152 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 29 residues - 3213.152 Da.
| 1 | HIS | THR | ASP | GLY | GLN | THR | ASN | THR | VAL | THR | ||||
| 2 | ASP | GLY | GLY | ASP | GLY | ARG | TYR | THR | ASN | LYS | ||||
| 3 | ASP | SER | ASP | THR | ASP | HIS | ARG | GLU | ASP |
Samples:
sample_1: amycolimiditide 3.8 mM
sample_conditions_1: ionic strength: 0 M; pH: 7; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
MestreLab (Mnova / MestReNova / MestReC) v14.2.0-26256, Mestrelab Research - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III 800 MHz