BMRB Entry 27194
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27194
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Title: Dynamics of Dehaloperoxidase-Hemoglobin A Derived from NMR Relaxation Spectroscopy and Molecular Dynamics Simulation PubMed: 29407909
Deposition date: 2017-07-28 Original release date: 2017-08-02
Authors: Zhao, Jing; Franzen, Stefan
Citation: Zhao, Jing; Xue, Mengjun; Gudanis, Dorota; Gracz, Hanna; Findenegg, Gerhard; Gdaniec, Zofia; Franzen, Stefan. "Dynamics of dehaloperoxidase-hemoglobin A derived from NMR relaxation spectroscopy and molecular dynamics simulation" J. Inorg. Chem. 181, 65-73 (2018).
Assembly members:
Dehaloperoxidase-hemoglobin, polymer, 137 residues, Formula weight is not available
Natural source: Common Name: segmented worms Taxonomy ID: 129555 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Amphitrite ornata
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-16b
Entity Sequences (FASTA):
Dehaloperoxidase-hemoglobin: GFKQDIATIRGDLRTYAQDI
FLAFLNKYPDERRYFKNYVG
KSDQELKSMAKFGDHTEKVF
NLMMEVADRATDCVPLASDA
NTLVQMKQHSSLTTGNFEKL
FVALVEYMRASGQSFDSQSW
DRFGKNLVSALSSAGMK
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
| Data type | Count |
| T1 relaxation values | 240 |
| T2 relaxation values | 240 |
| heteronuclear NOE values | 240 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Dehaloperoxidase-hemoglobin | 1 |
Entities:
Entity 1, Dehaloperoxidase-hemoglobin 137 residues - Formula weight is not available
| 1 | GLY | PHE | LYS | GLN | ASP | ILE | ALA | THR | ILE | ARG | ||||
| 2 | GLY | ASP | LEU | ARG | THR | TYR | ALA | GLN | ASP | ILE | ||||
| 3 | PHE | LEU | ALA | PHE | LEU | ASN | LYS | TYR | PRO | ASP | ||||
| 4 | GLU | ARG | ARG | TYR | PHE | LYS | ASN | TYR | VAL | GLY | ||||
| 5 | LYS | SER | ASP | GLN | GLU | LEU | LYS | SER | MET | ALA | ||||
| 6 | LYS | PHE | GLY | ASP | HIS | THR | GLU | LYS | VAL | PHE | ||||
| 7 | ASN | LEU | MET | MET | GLU | VAL | ALA | ASP | ARG | ALA | ||||
| 8 | THR | ASP | CYS | VAL | PRO | LEU | ALA | SER | ASP | ALA | ||||
| 9 | ASN | THR | LEU | VAL | GLN | MET | LYS | GLN | HIS | SER | ||||
| 10 | SER | LEU | THR | THR | GLY | ASN | PHE | GLU | LYS | LEU | ||||
| 11 | PHE | VAL | ALA | LEU | VAL | GLU | TYR | MET | ARG | ALA | ||||
| 12 | SER | GLY | GLN | SER | PHE | ASP | SER | GLN | SER | TRP | ||||
| 13 | ASP | ARG | PHE | GLY | LYS | ASN | LEU | VAL | SER | ALA | ||||
| 14 | LEU | SER | SER | ALA | GLY | MET | LYS |
Samples:
sample_1: Dehaloperoxidase-hemoglobin, [U-100% 15N], 1 mM; potassium phosphate buffer 100 mM
sample_conditions_1: ionic strength: 0.1 M; pH: 7.0; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
Relax v3.0, E. d Auvergne - data analysis
NMR spectrometers:
- Bruker Avance 700 MHz