BMRB Entry 51781
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51781
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Sun, Yi; Young, Michael; Woodward, Claire; Danon, Julia; Truong, Hau; Gupta, Sagar; Winters, Trenton; Font-Burgada, Joan; Burslem, George; Sgourakis, Nikolaos. "Universal open MHC-I molecules for rapid peptide loading and enhanced complex stability across HLA allotypes" Proc. Natl. Acad. Sci. U. S. A. 120, e2304055120-e2304055120 (2023).
PubMed: 37310998
Assembly members:
entity_1, polymer, 277 residues, Formula weight is not available
entity_2, polymer, 100 residues, Formula weight is not available
entity_3, polymer, 10 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-15b
Entity Sequences (FASTA):
entity_1: MGSHSMRYFFTSVSRPGRGE
PRFIAVGYVDDTQFVRFDSD
AASQRMEPRAPWIEQEGPEY
WDGETRKVKAHSQTHRVDLG
TLRGYYNQSEAGSHTVQRMY
GCDVGSDWRFLRGYHQYAYD
CKDYIALKEDLRSWTAADMA
AQTTKHKWEAAHVAEQLRAY
LEGTCVEWLRRYLENGKETL
QRTDAPKTHMTHHAVSDHEA
TLRCWALSFYPAEITLTWQR
DGEDQTQDTELVETRPAGDG
TFQKWAAVVVPSGQEQRYTC
HVQHEGLPKPLTLRWEP
entity_2: MIQRTPKIQVYSRHPAENGK
SNFLNCYVSGFCPSDIEVDL
LKNGERIEKVEHSDLSFSKD
WSFYLLYYTEFTPTEKDEYA
CRVNHVTLSQPKIVKWDRDM
entity_3: ELAGIGILTV
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 821 |
| 15N chemical shifts | 280 |
| 1H chemical shifts | 280 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | HLA-A*02:01-G121C | 1 |
| 2 | Beta-2 microglobulin-H32C | 2 |
| 3 | MART1 | 3 |
Entities:
Entity 1, HLA-A*02:01-G121C 277 residues - Formula weight is not available
| 1 | MET | GLY | SER | HIS | SER | MET | ARG | TYR | PHE | PHE | ||||
| 2 | THR | SER | VAL | SER | ARG | PRO | GLY | ARG | GLY | GLU | ||||
| 3 | PRO | ARG | PHE | ILE | ALA | VAL | GLY | TYR | VAL | ASP | ||||
| 4 | ASP | THR | GLN | PHE | VAL | ARG | PHE | ASP | SER | ASP | ||||
| 5 | ALA | ALA | SER | GLN | ARG | MET | GLU | PRO | ARG | ALA | ||||
| 6 | PRO | TRP | ILE | GLU | GLN | GLU | GLY | PRO | GLU | TYR | ||||
| 7 | TRP | ASP | GLY | GLU | THR | ARG | LYS | VAL | LYS | ALA | ||||
| 8 | HIS | SER | GLN | THR | HIS | ARG | VAL | ASP | LEU | GLY | ||||
| 9 | THR | LEU | ARG | GLY | TYR | TYR | ASN | GLN | SER | GLU | ||||
| 10 | ALA | GLY | SER | HIS | THR | VAL | GLN | ARG | MET | TYR | ||||
| 11 | GLY | CYS | ASP | VAL | GLY | SER | ASP | TRP | ARG | PHE | ||||
| 12 | LEU | ARG | GLY | TYR | HIS | GLN | TYR | ALA | TYR | ASP | ||||
| 13 | CYS | LYS | ASP | TYR | ILE | ALA | LEU | LYS | GLU | ASP | ||||
| 14 | LEU | ARG | SER | TRP | THR | ALA | ALA | ASP | MET | ALA | ||||
| 15 | ALA | GLN | THR | THR | LYS | HIS | LYS | TRP | GLU | ALA | ||||
| 16 | ALA | HIS | VAL | ALA | GLU | GLN | LEU | ARG | ALA | TYR | ||||
| 17 | LEU | GLU | GLY | THR | CYS | VAL | GLU | TRP | LEU | ARG | ||||
| 18 | ARG | TYR | LEU | GLU | ASN | GLY | LYS | GLU | THR | LEU | ||||
| 19 | GLN | ARG | THR | ASP | ALA | PRO | LYS | THR | HIS | MET | ||||
| 20 | THR | HIS | HIS | ALA | VAL | SER | ASP | HIS | GLU | ALA | ||||
| 21 | THR | LEU | ARG | CYS | TRP | ALA | LEU | SER | PHE | TYR | ||||
| 22 | PRO | ALA | GLU | ILE | THR | LEU | THR | TRP | GLN | ARG | ||||
| 23 | ASP | GLY | GLU | ASP | GLN | THR | GLN | ASP | THR | GLU | ||||
| 24 | LEU | VAL | GLU | THR | ARG | PRO | ALA | GLY | ASP | GLY | ||||
| 25 | THR | PHE | GLN | LYS | TRP | ALA | ALA | VAL | VAL | VAL | ||||
| 26 | PRO | SER | GLY | GLN | GLU | GLN | ARG | TYR | THR | CYS | ||||
| 27 | HIS | VAL | GLN | HIS | GLU | GLY | LEU | PRO | LYS | PRO | ||||
| 28 | LEU | THR | LEU | ARG | TRP | GLU | PRO |
Entity 2, Beta-2 microglobulin-H32C 100 residues - Formula weight is not available
| 1 | MET | ILE | GLN | ARG | THR | PRO | LYS | ILE | GLN | VAL | |
| 2 | TYR | SER | ARG | HIS | PRO | ALA | GLU | ASN | GLY | LYS | |
| 3 | SER | ASN | PHE | LEU | ASN | CYS | TYR | VAL | SER | GLY | |
| 4 | PHE | CYS | PRO | SER | ASP | ILE | GLU | VAL | ASP | LEU | |
| 5 | LEU | LYS | ASN | GLY | GLU | ARG | ILE | GLU | LYS | VAL | |
| 6 | GLU | HIS | SER | ASP | LEU | SER | PHE | SER | LYS | ASP | |
| 7 | TRP | SER | PHE | TYR | LEU | LEU | TYR | TYR | THR | GLU | |
| 8 | PHE | THR | PRO | THR | GLU | LYS | ASP | GLU | TYR | ALA | |
| 9 | CYS | ARG | VAL | ASN | HIS | VAL | THR | LEU | SER | GLN | |
| 10 | PRO | LYS | ILE | VAL | LYS | TRP | ASP | ARG | ASP | MET |
Entity 3, MART1 10 residues - Formula weight is not available
| 1 | GLU | LEU | ALA | GLY | ILE | GLY | ILE | LEU | THR | VAL |
Samples:
sample_1: HLA-A*02:01-G121C, [U-13C; U-15N; U-2H], 212.5 uM; Beta-2 microglobulin-H32C; MART1 peptide; sodium phosphate 20 mM; sodium chloride 150 mM; sodium azide 0.001 M
sample_2: Beta-2 microglobulin-H32C, [U-13C; U-15N; U-2H], 92.5 uM; HLA-A*02:01-G121C; MART1 peptide; sodium phosphate 20 mM; sodium chloride 150 mM; sodium azide 0.001 M
sample_conditions_1: ionic strength: 150 mM; pH: 7.2; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N TROSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N TROSY | sample_2 | isotropic | sample_conditions_1 |
Software:
NMRPipe - processing
NMRFAM-SPARKY - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Bruker AVANCE NEO 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks