BMRB Entry 50678
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50678
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
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Citation: Handley, Lindsey; Fuglestad, Brian; Stearns, Kyle; Tonelli, Marco; Fenwick, R Bryn; Markwick, Phineus; Komives, Elizabeth. "NMR reveals a dynamic allosteric pathway in thrombin" Sci. Rep. 7, 39575-39575 (2017).
PubMed: 28059082
Assembly members:
entity_1, polymer, 295 residues, Formula weight is not available
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET
Entity Sequences (FASTA):
entity_1: TFGSGEADCGLRPLFEKKSL
EDKTERELLESYIDGRIVEG
SDAEIGMSPWQVMLFRKSPQ
ELLCGASLISDRWVLTAAHC
LLYPPWDKNFTENDLLVRIG
KHSRTRYERNIEKISMLEKI
YIHPRYNWRENLDRDIALMK
LKKPVAFSDYIHPVCLPDRE
TAASLLQAGYKGRVTGWGNL
KETWTANVGKGQPSVLQVVN
LPIVERPVCKDSTRIRITDN
MFCAGYKPDEGKRGDACEGD
SGGPFVMKSPFNNRWYQMGI
VSWGEGCDRDGKYGFYTHVF
RLKKWIQKVIDQFGE
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 231 |
| 15N chemical shifts | 237 |
| 1H chemical shifts | 237 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | thrombin | 1 |
Entities:
Entity 1, thrombin 295 residues - Formula weight is not available
| 1 | THR | PHE | GLY | SER | GLY | GLU | ALA | ASP | CYS | GLY | ||||
| 2 | LEU | ARG | PRO | LEU | PHE | GLU | LYS | LYS | SER | LEU | ||||
| 3 | GLU | ASP | LYS | THR | GLU | ARG | GLU | LEU | LEU | GLU | ||||
| 4 | SER | TYR | ILE | ASP | GLY | ARG | ILE | VAL | GLU | GLY | ||||
| 5 | SER | ASP | ALA | GLU | ILE | GLY | MET | SER | PRO | TRP | ||||
| 6 | GLN | VAL | MET | LEU | PHE | ARG | LYS | SER | PRO | GLN | ||||
| 7 | GLU | LEU | LEU | CYS | GLY | ALA | SER | LEU | ILE | SER | ||||
| 8 | ASP | ARG | TRP | VAL | LEU | THR | ALA | ALA | HIS | CYS | ||||
| 9 | LEU | LEU | TYR | PRO | PRO | TRP | ASP | LYS | ASN | PHE | ||||
| 10 | THR | GLU | ASN | ASP | LEU | LEU | VAL | ARG | ILE | GLY | ||||
| 11 | LYS | HIS | SER | ARG | THR | ARG | TYR | GLU | ARG | ASN | ||||
| 12 | ILE | GLU | LYS | ILE | SER | MET | LEU | GLU | LYS | ILE | ||||
| 13 | TYR | ILE | HIS | PRO | ARG | TYR | ASN | TRP | ARG | GLU | ||||
| 14 | ASN | LEU | ASP | ARG | ASP | ILE | ALA | LEU | MET | LYS | ||||
| 15 | LEU | LYS | LYS | PRO | VAL | ALA | PHE | SER | ASP | TYR | ||||
| 16 | ILE | HIS | PRO | VAL | CYS | LEU | PRO | ASP | ARG | GLU | ||||
| 17 | THR | ALA | ALA | SER | LEU | LEU | GLN | ALA | GLY | TYR | ||||
| 18 | LYS | GLY | ARG | VAL | THR | GLY | TRP | GLY | ASN | LEU | ||||
| 19 | LYS | GLU | THR | TRP | THR | ALA | ASN | VAL | GLY | LYS | ||||
| 20 | GLY | GLN | PRO | SER | VAL | LEU | GLN | VAL | VAL | ASN | ||||
| 21 | LEU | PRO | ILE | VAL | GLU | ARG | PRO | VAL | CYS | LYS | ||||
| 22 | ASP | SER | THR | ARG | ILE | ARG | ILE | THR | ASP | ASN | ||||
| 23 | MET | PHE | CYS | ALA | GLY | TYR | LYS | PRO | ASP | GLU | ||||
| 24 | GLY | LYS | ARG | GLY | ASP | ALA | CYS | GLU | GLY | ASP | ||||
| 25 | SER | GLY | GLY | PRO | PHE | VAL | MET | LYS | SER | PRO | ||||
| 26 | PHE | ASN | ASN | ARG | TRP | TYR | GLN | MET | GLY | ILE | ||||
| 27 | VAL | SER | TRP | GLY | GLU | GLY | CYS | ASP | ARG | ASP | ||||
| 28 | GLY | LYS | TYR | GLY | PHE | TYR | THR | HIS | VAL | PHE | ||||
| 29 | ARG | LEU | LYS | LYS | TRP | ILE | GLN | LYS | VAL | ILE | ||||
| 30 | ASP | GLN | PHE | GLY | GLU |
Samples:
sample_1: thrombin, [U-100% 13C; U-100% 15N; U-80% 2H], 0.12 molar; D-Phe-Pro-Arg-chloromethylketone 0.12 molar; NaCl 100 mM
sample_conditions_1: ionic strength: 0.15 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D 15N-separated NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRFAM-SPARKY - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Varian VXRS 800 MHz
Related Database Links:
| PDB |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks