BMRB Entry 51815
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51815
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Patskovsky, Yury; Natarajan, Aswin; Patskovska, Larysa; Nyovanie, Samantha; Joshi, Bishnu; Morin, Benjamin; Brittsan, Christine; Huber, Olivia; Gordon, Samuel; Michelet, Xavier; Schmitzberger, Florian; Stein, Robert; Findeis, Mark; Hurwitz, Andy; Van Dijk, Marc; Buell, Jennifer; Underwood, Dennis; Krogsgaard, Michelle. "Molecular mechanism of phosphopeptide neoantigen immunogenicity" Nat. Commun. 14, 3763-3763 (2023).
PubMed: 37353482
Assembly members:
entity_1, polymer, 303 residues, Formula weight is not available
entity_2, polymer, 9 residues, Formula weight is not available
entity_3, polymer, 100 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-30a
Entity Sequences (FASTA):
entity_1: MGSHSMRYFYTSVSRPGRGE
PRFISVGYVDDTQFVRFDSD
AASPREEPRAPWIEQEGPEY
WDRNTQIYKAQAQTDRESLR
NLRGYYNQSEAGSHTLQSMY
GCDVGPDGRLLRGHDQYAYD
GKDYIALNEDLRSWTAADTA
AQITQRKWEAAREAEQRRAY
LEGECVEWLRRYLENGKDKL
ERADPPKTHVTHHPISDHEA
TLRCWALGFYPAEITLTWQR
DGEDQTQDTELVETRPAGDR
TFQKWAAVVVPSGEEQRYTC
HVQHEGLPKPLTLRWEPSSQ
STVPIVGTGLNDIFEAQKIE
WHE
entity_2: EPRXPSHSM
entity_3: MIQRTPKIQVYSRHPAENGK
SNFLNCYVSGFHPSDIEVDL
LKNGERIEKVEHSDLSFSKD
WSFYLLYYTEFTPTEKDEYA
CRVNHVTLSQPKIVKWDRDM
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 683 |
| 15N chemical shifts | 246 |
| 1H chemical shifts | 246 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | HLA-B*0702 | 1 |
| 2 | phospho-MLL | 2 |
| 3 | beta-2 microglobulin | 3 |
Entities:
Entity 1, HLA-B*0702 303 residues - Formula weight is not available
| 1 | MET | GLY | SER | HIS | SER | MET | ARG | TYR | PHE | TYR | ||||
| 2 | THR | SER | VAL | SER | ARG | PRO | GLY | ARG | GLY | GLU | ||||
| 3 | PRO | ARG | PHE | ILE | SER | VAL | GLY | TYR | VAL | ASP | ||||
| 4 | ASP | THR | GLN | PHE | VAL | ARG | PHE | ASP | SER | ASP | ||||
| 5 | ALA | ALA | SER | PRO | ARG | GLU | GLU | PRO | ARG | ALA | ||||
| 6 | PRO | TRP | ILE | GLU | GLN | GLU | GLY | PRO | GLU | TYR | ||||
| 7 | TRP | ASP | ARG | ASN | THR | GLN | ILE | TYR | LYS | ALA | ||||
| 8 | GLN | ALA | GLN | THR | ASP | ARG | GLU | SER | LEU | ARG | ||||
| 9 | ASN | LEU | ARG | GLY | TYR | TYR | ASN | GLN | SER | GLU | ||||
| 10 | ALA | GLY | SER | HIS | THR | LEU | GLN | SER | MET | TYR | ||||
| 11 | GLY | CYS | ASP | VAL | GLY | PRO | ASP | GLY | ARG | LEU | ||||
| 12 | LEU | ARG | GLY | HIS | ASP | GLN | TYR | ALA | TYR | ASP | ||||
| 13 | GLY | LYS | ASP | TYR | ILE | ALA | LEU | ASN | GLU | ASP | ||||
| 14 | LEU | ARG | SER | TRP | THR | ALA | ALA | ASP | THR | ALA | ||||
| 15 | ALA | GLN | ILE | THR | GLN | ARG | LYS | TRP | GLU | ALA | ||||
| 16 | ALA | ARG | GLU | ALA | GLU | GLN | ARG | ARG | ALA | TYR | ||||
| 17 | LEU | GLU | GLY | GLU | CYS | VAL | GLU | TRP | LEU | ARG | ||||
| 18 | ARG | TYR | LEU | GLU | ASN | GLY | LYS | ASP | LYS | LEU | ||||
| 19 | GLU | ARG | ALA | ASP | PRO | PRO | LYS | THR | HIS | VAL | ||||
| 20 | THR | HIS | HIS | PRO | ILE | SER | ASP | HIS | GLU | ALA | ||||
| 21 | THR | LEU | ARG | CYS | TRP | ALA | LEU | GLY | 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 | ARG | ||||
| 25 | THR | PHE | GLN | LYS | TRP | ALA | ALA | VAL | VAL | VAL | ||||
| 26 | PRO | SER | GLY | GLU | 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 | SER | SER | GLN | ||||
| 29 | SER | THR | VAL | PRO | ILE | VAL | GLY | THR | GLY | LEU | ||||
| 30 | ASN | ASP | ILE | PHE | GLU | ALA | GLN | LYS | ILE | GLU | ||||
| 31 | TRP | HIS | GLU |
Entity 2, phospho-MLL 9 residues - Formula weight is not available
| 1 | GLU | PRO | ARG | SEP | PRO | SER | HIS | SER | MET |
Entity 3, beta-2 microglobulin 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 | HIS | 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 |
Samples:
sample_1: HLA-B*0702, [U-100% 13C; U-100% 15N; U-80% 2H], 200 uM; pMLL peptide 200 uM; beta-2M 200 uM; MES 25 mM; NaCl 150 mM
sample_conditions_1: ionic strength: 150 mM; pH: 6.5; pressure: 1 atm; temperature: 303.15 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 HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe - processing
NMRView - chemical shift assignment, data analysis
NMR spectrometers:
- Bruker AVANCE III 800 MHz
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks