BMRB Entry 25285
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25285
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Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for Scapharca dimeric hemoglobin (HbI) bound to CO PubMed: 25356908
Deposition date: 2014-10-15 Original release date: 2019-07-11
Authors: Laine, Jennifer; Massi, Francesca
Citation: Laine, Jennifer; Amat, Miguel; Morgan, Brittany; Royer, William; Massi, Francesca. "Insight into the allosteric mechanism of Scapharca dimeric hemoglobin." Biochemistry 53, 7199-7210 (2014).
Assembly members:
Scapharca_dimeric_hemoglobin_(HbI), polymer, 146 residues, Formula weight is not available
PROTOPORPHYRIN IX CONTAINING FE, non-polymer, 616.487 Da.
CARBON MONOXIDE, non-polymer, 28.010 Da.
Natural source: Common Name: ark clam Taxonomy ID: 6561 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: SCAPHARCA INAEQUIVALVIS
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pCS26
Entity Sequences (FASTA):
Scapharca_dimeric_hemoglobin_(HbI): PSVYDAAAQLTADVKKDLRD
SWKVIGSDKKGNGVALMTTL
FADNQETIGYFKRLGDVSQG
MANDKLRGHSITLMYALQNF
LDQLDNPDDLVCVVEKFAVN
HITRKISAAEFGKINGPIKK
VLASKNFGDKYANAWAKLVA
VVQAAL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 419 |
| 15N chemical shifts | 141 |
| 1H chemical shifts | 141 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | HbI, chain 1 | 1 |
| 2 | HbI, chain 2 | 1 |
| 3 | HEM | 2 |
| 4 | CO | 3 |
Entities:
Entity 1, HbI, chain 1 146 residues - Formula weight is not available
| 1 | PRO | SER | VAL | TYR | ASP | ALA | ALA | ALA | GLN | LEU | ||||
| 2 | THR | ALA | ASP | VAL | LYS | LYS | ASP | LEU | ARG | ASP | ||||
| 3 | SER | TRP | LYS | VAL | ILE | GLY | SER | ASP | LYS | LYS | ||||
| 4 | GLY | ASN | GLY | VAL | ALA | LEU | MET | THR | THR | LEU | ||||
| 5 | PHE | ALA | ASP | ASN | GLN | GLU | THR | ILE | GLY | TYR | ||||
| 6 | PHE | LYS | ARG | LEU | GLY | ASP | VAL | SER | GLN | GLY | ||||
| 7 | MET | ALA | ASN | ASP | LYS | LEU | ARG | GLY | HIS | SER | ||||
| 8 | ILE | THR | LEU | MET | TYR | ALA | LEU | GLN | ASN | PHE | ||||
| 9 | LEU | ASP | GLN | LEU | ASP | ASN | PRO | ASP | ASP | LEU | ||||
| 10 | VAL | CYS | VAL | VAL | GLU | LYS | PHE | ALA | VAL | ASN | ||||
| 11 | HIS | ILE | THR | ARG | LYS | ILE | SER | ALA | ALA | GLU | ||||
| 12 | PHE | GLY | LYS | ILE | ASN | GLY | PRO | ILE | LYS | LYS | ||||
| 13 | VAL | LEU | ALA | SER | LYS | ASN | PHE | GLY | ASP | LYS | ||||
| 14 | TYR | ALA | ASN | ALA | TRP | ALA | LYS | LEU | VAL | ALA | ||||
| 15 | VAL | VAL | GLN | ALA | ALA | LEU |
Entity 2, HEM - C34 H32 Fe N4 O4 - 616.487 Da.
| 1 | HEM |
Entity 3, CO - 28.010 Da.
| 1 | CMO |
Samples:
sample_1: HbI, [U-13C; U-15N; U-2H], 0.4 mM; H2O 95%; D2O 5%
sample_conditions_1: ionic strength: 0.15 M; pH: 7; pressure: ambient atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N TROSY | 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 HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY, Goddard - chemical shift assignment
NMR spectrometers:
- Varian INOVA 600 MHz
Related Database Links:
| PDB |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts