BMRB Entry 27440
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27440
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Rangarajan, Sneha; He, Yanan; Chen, Yihong; Kerzic, Melissa; Ma, Buyong; Gowthaman, Ragul; Pierce, Brian; Nussinov, Ruth; Mariuzza, Roy; Orban, John. "Peptide-MHC (pMHC) binding to a human antiviral T cell receptor induces long-range allosteric communication between pMHC- and CD3-binding sites" J. Biol. Chem. 293, 15991-16005 (2018).
PubMed: 30135211
Assembly members:
A6TCR_alpha, polymer, 206 residues, Formula weight is not available
A6TCR_beta, polymer, 245 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-26b
Entity Sequences (FASTA):
A6TCR_alpha: MQKEVEQNSGPLSVPEGAIA
SLNCTYSDRGSQSFFWYRQY
SGKSPELIMSIYSNGDKEDG
RFTAQLNKASQYVSLLIRDS
QPSDSATYLCAVTTDSWGKL
QFGAGTQVVVTPDIQNPDPA
VYQLRDSKSSDKSVCLFTDF
DSQTNVSQSKDSDVYITDKC
VLDMRSMDFKSNSAVAWSNK
SDFACANAFNNSIIPEDTFF
PSPESS
A6TCR_beta: NAGVTQTPKFQVLKTGQSMT
LQCAQDMNHEYMSWYRQDPG
MGLRLIHYSVGAGITDQGEV
PNGYNVSRSTTEDFPLRLLS
AAPSQTSVYFCASRPGLAGG
RPEQYFGPGTRLTVTEDLKN
VFPPEVAVFEPSEAEISHTQ
KATLVCLATGFYPDHVELSW
WVNGKEVHSGVCTDPQPLKE
QPALNDSRYALSSRLRVSAT
FWQDPRNHFRCQVQFYGLSE
NDEWTQDRAKPVTQIVSAEA
WGRAD
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 398 |
| 15N chemical shifts | 115 |
| 1H chemical shifts | 117 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | A6TCR alpha | 1 |
| 2 | A6TCR beta | 2 |
Entities:
Entity 1, A6TCR alpha 206 residues - Formula weight is not available
| 1 | MET | GLN | LYS | GLU | VAL | GLU | GLN | ASN | SER | GLY | ||||
| 2 | PRO | LEU | SER | VAL | PRO | GLU | GLY | ALA | ILE | ALA | ||||
| 3 | SER | LEU | ASN | CYS | THR | TYR | SER | ASP | ARG | GLY | ||||
| 4 | SER | GLN | SER | PHE | PHE | TRP | TYR | ARG | GLN | TYR | ||||
| 5 | SER | GLY | LYS | SER | PRO | GLU | LEU | ILE | MET | SER | ||||
| 6 | ILE | TYR | SER | ASN | GLY | ASP | LYS | GLU | ASP | GLY | ||||
| 7 | ARG | PHE | THR | ALA | GLN | LEU | ASN | LYS | ALA | SER | ||||
| 8 | GLN | TYR | VAL | SER | LEU | LEU | ILE | ARG | ASP | SER | ||||
| 9 | GLN | PRO | SER | ASP | SER | ALA | THR | TYR | LEU | CYS | ||||
| 10 | ALA | VAL | THR | THR | ASP | SER | TRP | GLY | LYS | LEU | ||||
| 11 | GLN | PHE | GLY | ALA | GLY | THR | GLN | VAL | VAL | VAL | ||||
| 12 | THR | PRO | ASP | ILE | GLN | ASN | PRO | ASP | PRO | ALA | ||||
| 13 | VAL | TYR | GLN | LEU | ARG | ASP | SER | LYS | SER | SER | ||||
| 14 | ASP | LYS | SER | VAL | CYS | LEU | PHE | THR | ASP | PHE | ||||
| 15 | ASP | SER | GLN | THR | ASN | VAL | SER | GLN | SER | LYS | ||||
| 16 | ASP | SER | ASP | VAL | TYR | ILE | THR | ASP | LYS | CYS | ||||
| 17 | VAL | LEU | ASP | MET | ARG | SER | MET | ASP | PHE | LYS | ||||
| 18 | SER | ASN | SER | ALA | VAL | ALA | TRP | SER | ASN | LYS | ||||
| 19 | SER | ASP | PHE | ALA | CYS | ALA | ASN | ALA | PHE | ASN | ||||
| 20 | ASN | SER | ILE | ILE | PRO | GLU | ASP | THR | PHE | PHE | ||||
| 21 | PRO | SER | PRO | GLU | SER | SER |
Entity 2, A6TCR beta 245 residues - Formula weight is not available
| 1 | ASN | ALA | GLY | VAL | THR | GLN | THR | PRO | LYS | PHE | ||||
| 2 | GLN | VAL | LEU | LYS | THR | GLY | GLN | SER | MET | THR | ||||
| 3 | LEU | GLN | CYS | ALA | GLN | ASP | MET | ASN | HIS | GLU | ||||
| 4 | TYR | MET | SER | TRP | TYR | ARG | GLN | ASP | PRO | GLY | ||||
| 5 | MET | GLY | LEU | ARG | LEU | ILE | HIS | TYR | SER | VAL | ||||
| 6 | GLY | ALA | GLY | ILE | THR | ASP | GLN | GLY | GLU | VAL | ||||
| 7 | PRO | ASN | GLY | TYR | ASN | VAL | SER | ARG | SER | THR | ||||
| 8 | THR | GLU | ASP | PHE | PRO | LEU | ARG | LEU | LEU | SER | ||||
| 9 | ALA | ALA | PRO | SER | GLN | THR | SER | VAL | TYR | PHE | ||||
| 10 | CYS | ALA | SER | ARG | PRO | GLY | LEU | ALA | GLY | GLY | ||||
| 11 | ARG | PRO | GLU | GLN | TYR | PHE | GLY | PRO | GLY | THR | ||||
| 12 | ARG | LEU | THR | VAL | THR | GLU | ASP | LEU | LYS | ASN | ||||
| 13 | VAL | PHE | PRO | PRO | GLU | VAL | ALA | VAL | PHE | GLU | ||||
| 14 | PRO | SER | GLU | ALA | GLU | ILE | SER | HIS | THR | GLN | ||||
| 15 | LYS | ALA | THR | LEU | VAL | CYS | LEU | ALA | THR | GLY | ||||
| 16 | PHE | TYR | PRO | ASP | HIS | VAL | GLU | LEU | SER | TRP | ||||
| 17 | TRP | VAL | ASN | GLY | LYS | GLU | VAL | HIS | SER | GLY | ||||
| 18 | VAL | CYS | THR | ASP | PRO | GLN | PRO | LEU | LYS | GLU | ||||
| 19 | GLN | PRO | ALA | LEU | ASN | ASP | SER | ARG | TYR | ALA | ||||
| 20 | LEU | SER | SER | ARG | LEU | ARG | VAL | SER | ALA | THR | ||||
| 21 | PHE | TRP | GLN | ASP | PRO | ARG | ASN | HIS | PHE | ARG | ||||
| 22 | CYS | GLN | VAL | GLN | PHE | TYR | GLY | LEU | SER | GLU | ||||
| 23 | ASN | ASP | GLU | TRP | THR | GLN | ASP | ARG | ALA | LYS | ||||
| 24 | PRO | VAL | THR | GLN | ILE | VAL | SER | ALA | GLU | ALA | ||||
| 25 | TRP | GLY | ARG | ALA | ASP |
Samples:
sample_1: A6TCR_alpha, [U-13C; U-15N; U-2H], 250 mM; sodium phosphate 50 mM; sodium chloride 100 mM; Pefabloc 0.1 mg/mL
sample_conditions_1: ionic strength: 100 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACO | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - chemical shift assignment, collection, data analysis, processing
NMR spectrometers:
- Bruker Avance 900 MHz
- Bruker Avance 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks