BMRB Entry 16157
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16157
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Title: alpha-amylase inhibitor Parvulustat (Z-2685) from Streptomyces parvulus PubMed: 19067455
Deposition date: 2009-02-03 Original release date: 2009-03-30
Authors: Rehm, Stephan; Han, Sigeng; Hassani, Ismail; Sokocevic, Alma; Jonker, Henry; Engels, Joachim; Schwalbe, Harald
Citation: Rehm, Stephan; Han, Sigeng; Hassani, Ismail; Sokocevic, Alma; Jonker, Hendrik; Engels, Joachim; Schwalbe, Harald. "The High Resolution NMR Structure of Parvulustat (Z-2685) from Streptomyces parvulus FH-1641: Comparison with Tendamistat from Streptomyces tendae 4158" ChemBioChem 10, 119-127 (2009).
Assembly members:
Parvulustat, polymer, 78 residues, 8291.051 Da.
Natural source: Common Name: Streptomyces parvulus Taxonomy ID: 146923 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces parvulus
Experimental source: Production method: recombinant technology Host organism: Streptomyces lividans
Entity Sequences (FASTA):
Parvulustat: ATGSPVAECVEYFQSWRYTD
VHNGCADAVSVTVEYTHGQW
APCRVIEPGGWATFAGYGTD
GNYVTGLHTCDPATPSGV
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 250 |
| 15N chemical shifts | 70 |
| 1H chemical shifts | 412 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Parvulustat | 1 |
Entities:
Entity 1, Parvulustat 78 residues - 8291.051 Da.
| 1 | ALA | THR | GLY | SER | PRO | VAL | ALA | GLU | CYS | VAL | ||||
| 2 | GLU | TYR | PHE | GLN | SER | TRP | ARG | TYR | THR | ASP | ||||
| 3 | VAL | HIS | ASN | GLY | CYS | ALA | ASP | ALA | VAL | SER | ||||
| 4 | VAL | THR | VAL | GLU | TYR | THR | HIS | GLY | GLN | TRP | ||||
| 5 | ALA | PRO | CYS | ARG | VAL | ILE | GLU | PRO | GLY | GLY | ||||
| 6 | TRP | ALA | THR | PHE | ALA | GLY | TYR | GLY | THR | ASP | ||||
| 7 | GLY | ASN | TYR | VAL | THR | GLY | LEU | HIS | THR | CYS | ||||
| 8 | ASP | PRO | ALA | THR | PRO | SER | GLY | VAL |
Samples:
sample_CN: Parvulustat, [U-100% 13C; U-100% 15N], 0.5 mM; sodium phosphate 30 mM; sodium chloride 170 mM; sodium azide 0.01%; D2O 7.5%; H2O 92.5%
sample_N: Parvulustat, [U-100% 15N], 0.5 mM; sodium phosphate 30 mM; sodium chloride 170 mM; sodium azide 0.01%; D2O 7.5%; H2O 92.5%
sample_CN_D2O: Parvulustat, [U-100% 13C; U-100% 15N], 0.5 mM; sodium phosphate 30 mM; sodium chloride 170 mM; sodium azide 0.01%; D2O 100%
sample_N_D2O: Parvulustat, [U-100% 15N], 0.5 mM; sodium phosphate 30 mM; sodium chloride 170 mM; sodium azide 0.01%; D2O 100%
sample_conditions: ionic strength: 200 mM; pH: 6.6; pressure: 1.0 atm; temperature: 318 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_N | isotropic | sample_conditions |
| 2D 1H-13C HSQC | sample_CN_D2O | isotropic | sample_conditions |
| 2D 1H-1H NOESY | sample_N | isotropic | sample_conditions |
| 2D 1H-1H NOESY | sample_N_D2O | isotropic | sample_conditions |
| 3D 1H-15N NOESY | sample_N | isotropic | sample_conditions |
| 3D 1H-13C NOESY | sample_CN_D2O | isotropic | sample_conditions |
| 3D HNCO | sample_CN | isotropic | sample_conditions |
| 3D HNCACB | sample_CN | isotropic | sample_conditions |
| 3D HBHA(CO)NH | sample_CN | isotropic | sample_conditions |
| 3D CBCA(CO)NH | sample_CN | isotropic | sample_conditions |
| 3D HNHA | sample_N | isotropic | sample_conditions |
| 3D HCCH-TOCSY | sample_CN_D2O | isotropic | sample_conditions |
Software:
TOPSPIN v2.1, Bruker Biospin - collection, processing
XEASY, Bartels et al. - chemical shift assignment, data analysis, peak picking
SPARKY v3.113, Goddard - data analysis, peak picking
CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
ARIA v1.2, Linge, O, . - refinement
NMR spectrometers:
- Bruker Avance 900 MHz
- Bruker Avance 800 MHz
- Bruker Avance 700 MHz
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts