BMRB Entry 51100
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51100
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Title: Methyl resonance assignments of beta-2 microglobulin in complex with HLA-B*44:05T73C/EEFGRC and tapasin PubMed: 36115831
Deposition date: 2021-09-24 Original release date: 2022-10-12
Authors: Truong, Hau; Sgourakis, Nikolaos
Citation: Jiang, Jiansheng; Taylor, Daniel; Kim, Ellen; Boyd, Lisa; Ahmad, Javeed; Mage, Michael; Truong, Hau; Woodward, Claire; Sgourakis, Nikolaos; Cresswell, Peter; Margulies, David; Natarajan, Kannan. "Structural mechanism of tapasin-mediated MHC-I peptide loading in antigen presentation" Nat. Commun. 13, 5470-5470 (2022).
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, 6 residues, Formula weight is not available
entity_4, polymer, 406 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: pET22B+
Entity Sequences (FASTA):
entity_1: MGSHSMRYFYTAMSRPGRGE
PRFITVGYVDDTLFVRFDSD
ATSPRKEPRAPWIEQEGPEY
WDRETQISKTNTQCYRENLR
TALRYYNQSEAGSHIIQRMY
GCDVGPDGRLLRGYDQYAYD
GKDYIALNEDLSSWTAADTA
AQITQRKWEAARVAEQDRAY
LEGLCVESLRRYLENGKETL
QRADPPKTHVTHHPISDHEV
TLRCWALGFYPAEITLTWQR
DGEDQTQDTELVETRPAGDR
TFQKWAAVVVPSGEEQRYTC
HVQHEGLPKPLTLRWEP
entity_2: MIQRTPKIQVYSRHPAENGK
SNFLNCYVSGFHPSDIEVDL
LKNGERIEKVEHSDLSFSKD
WSFYLLYYTEFTPTEKDEYA
CRVNHVTLSQPKIVKWDRDM
entity_3: EEFGRC
entity_4: EDASGKGLAKRPGALLLRQG
PGEPPPRPDLDPDLYLSVHD
PAGALQAAFRRYPRGAPAPH
CEMSRFVPLPASAKWASGLT
PAQNCPRALDGAWLMVSISS
PVLSLSSLLRPQPEPQQEPV
LITMATVVLTVLTHTPAPRV
RLGQDALLDLSFAYMPPTSE
AASSLAPGPPPFGLEWRRQH
LGKGHLLLAATPGLNGQMPA
AQEGAVAFAAWDDDEPWGPW
TGNGTFWLPRVQPFQEGTYL
ATIHLPYLQGQVTLELAVYK
PPKVSLMPATLARAAPGEAP
PELLCLVSHFYPSGGLEVEW
ELRGGPGGRSQKAEGQRWLS
ALRHHSDGSVSLSGHLQPPP
VTTEQHGARYACRIHHPSLP
ASGRSAEVTLEGGLEVLFQG
PGGGLNDIFEAQKIEWHEGG
HHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 18 |
| 1H chemical shifts | 54 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | HLA-B*44:05 | 1 |
| 2 | Beta-2 microglobulin | 2 |
| 3 | peptide | 3 |
| 4 | tapasin | 4 |
Entities:
Entity 1, HLA-B*44:05 277 residues - Formula weight is not available
| 1 | MET | GLY | SER | HIS | SER | MET | ARG | TYR | PHE | TYR | ||||
| 2 | THR | ALA | MET | SER | ARG | PRO | GLY | ARG | GLY | GLU | ||||
| 3 | PRO | ARG | PHE | ILE | THR | VAL | GLY | TYR | VAL | ASP | ||||
| 4 | ASP | THR | LEU | PHE | VAL | ARG | PHE | ASP | SER | ASP | ||||
| 5 | ALA | THR | SER | PRO | ARG | LYS | GLU | PRO | ARG | ALA | ||||
| 6 | PRO | TRP | ILE | GLU | GLN | GLU | GLY | PRO | GLU | TYR | ||||
| 7 | TRP | ASP | ARG | GLU | THR | GLN | ILE | SER | LYS | THR | ||||
| 8 | ASN | THR | GLN | CYS | TYR | ARG | GLU | ASN | LEU | ARG | ||||
| 9 | THR | ALA | LEU | ARG | TYR | TYR | ASN | GLN | SER | GLU | ||||
| 10 | ALA | GLY | SER | HIS | ILE | ILE | GLN | ARG | MET | TYR | ||||
| 11 | GLY | CYS | ASP | VAL | GLY | PRO | ASP | GLY | ARG | LEU | ||||
| 12 | LEU | ARG | GLY | TYR | ASP | GLN | TYR | ALA | TYR | ASP | ||||
| 13 | GLY | LYS | ASP | TYR | ILE | ALA | LEU | ASN | GLU | ASP | ||||
| 14 | LEU | SER | SER | TRP | THR | ALA | ALA | ASP | THR | ALA | ||||
| 15 | ALA | GLN | ILE | THR | GLN | ARG | LYS | TRP | GLU | ALA | ||||
| 16 | ALA | ARG | VAL | ALA | GLU | GLN | ASP | ARG | ALA | TYR | ||||
| 17 | LEU | GLU | GLY | LEU | CYS | VAL | GLU | SER | LEU | ARG | ||||
| 18 | ARG | TYR | LEU | GLU | ASN | GLY | LYS | GLU | THR | LEU | ||||
| 19 | GLN | ARG | ALA | ASP | PRO | PRO | LYS | THR | HIS | VAL | ||||
| 20 | THR | HIS | HIS | PRO | ILE | SER | ASP | HIS | GLU | VAL | ||||
| 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 |
Entity 2, 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 |
Entity 3, peptide 6 residues - Formula weight is not available
| 1 | GLU | GLU | PHE | GLY | ARG | CYS |
Entity 4, tapasin 406 residues - Formula weight is not available
| 1 | GLU | ASP | ALA | SER | GLY | LYS | GLY | LEU | ALA | LYS | ||||
| 2 | ARG | PRO | GLY | ALA | LEU | LEU | LEU | ARG | GLN | GLY | ||||
| 3 | PRO | GLY | GLU | PRO | PRO | PRO | ARG | PRO | ASP | LEU | ||||
| 4 | ASP | PRO | ASP | LEU | TYR | LEU | SER | VAL | HIS | ASP | ||||
| 5 | PRO | ALA | GLY | ALA | LEU | GLN | ALA | ALA | PHE | ARG | ||||
| 6 | ARG | TYR | PRO | ARG | GLY | ALA | PRO | ALA | PRO | HIS | ||||
| 7 | CYS | GLU | MET | SER | ARG | PHE | VAL | PRO | LEU | PRO | ||||
| 8 | ALA | SER | ALA | LYS | TRP | ALA | SER | GLY | LEU | THR | ||||
| 9 | PRO | ALA | GLN | ASN | CYS | PRO | ARG | ALA | LEU | ASP | ||||
| 10 | GLY | ALA | TRP | LEU | MET | VAL | SER | ILE | SER | SER | ||||
| 11 | PRO | VAL | LEU | SER | LEU | SER | SER | LEU | LEU | ARG | ||||
| 12 | PRO | GLN | PRO | GLU | PRO | GLN | GLN | GLU | PRO | VAL | ||||
| 13 | LEU | ILE | THR | MET | ALA | THR | VAL | VAL | LEU | THR | ||||
| 14 | VAL | LEU | THR | HIS | THR | PRO | ALA | PRO | ARG | VAL | ||||
| 15 | ARG | LEU | GLY | GLN | ASP | ALA | LEU | LEU | ASP | LEU | ||||
| 16 | SER | PHE | ALA | TYR | MET | PRO | PRO | THR | SER | GLU | ||||
| 17 | ALA | ALA | SER | SER | LEU | ALA | PRO | GLY | PRO | PRO | ||||
| 18 | PRO | PHE | GLY | LEU | GLU | TRP | ARG | ARG | GLN | HIS | ||||
| 19 | LEU | GLY | LYS | GLY | HIS | LEU | LEU | LEU | ALA | ALA | ||||
| 20 | THR | PRO | GLY | LEU | ASN | GLY | GLN | MET | PRO | ALA | ||||
| 21 | ALA | GLN | GLU | GLY | ALA | VAL | ALA | PHE | ALA | ALA | ||||
| 22 | TRP | ASP | ASP | ASP | GLU | PRO | TRP | GLY | PRO | TRP | ||||
| 23 | THR | GLY | ASN | GLY | THR | PHE | TRP | LEU | PRO | ARG | ||||
| 24 | VAL | GLN | PRO | PHE | GLN | GLU | GLY | THR | TYR | LEU | ||||
| 25 | ALA | THR | ILE | HIS | LEU | PRO | TYR | LEU | GLN | GLY | ||||
| 26 | GLN | VAL | THR | LEU | GLU | LEU | ALA | VAL | TYR | LYS | ||||
| 27 | PRO | PRO | LYS | VAL | SER | LEU | MET | PRO | ALA | THR | ||||
| 28 | LEU | ALA | ARG | ALA | ALA | PRO | GLY | GLU | ALA | PRO | ||||
| 29 | PRO | GLU | LEU | LEU | CYS | LEU | VAL | SER | HIS | PHE | ||||
| 30 | TYR | PRO | SER | GLY | GLY | LEU | GLU | VAL | GLU | TRP | ||||
| 31 | GLU | LEU | ARG | GLY | GLY | PRO | GLY | GLY | ARG | SER | ||||
| 32 | GLN | LYS | ALA | GLU | GLY | GLN | ARG | TRP | LEU | SER | ||||
| 33 | ALA | LEU | ARG | HIS | HIS | SER | ASP | GLY | SER | VAL | ||||
| 34 | SER | LEU | SER | GLY | HIS | LEU | GLN | PRO | PRO | PRO | ||||
| 35 | VAL | THR | THR | GLU | GLN | HIS | GLY | ALA | ARG | TYR | ||||
| 36 | ALA | CYS | ARG | ILE | HIS | HIS | PRO | SER | LEU | PRO | ||||
| 37 | ALA | SER | GLY | ARG | SER | ALA | GLU | VAL | THR | LEU | ||||
| 38 | GLU | GLY | GLY | LEU | GLU | VAL | LEU | PHE | GLN | GLY | ||||
| 39 | PRO | GLY | GLY | GLY | LEU | ASN | ASP | ILE | PHE | GLU | ||||
| 40 | ALA | GLN | LYS | ILE | GLU | TRP | HIS | GLU | GLY | GLY | ||||
| 41 | HIS | HIS | HIS | HIS | HIS | HIS |
Samples:
sample_1: Human Beta-2 microglobulin, [Ala 13C; Ile 13C 1; Leu 13C 1/13C 2; Val 13C 1/13C], 300 uM; HLA-B*44:05 300 uM; tapasin 300 uM; peptide 300 uM; sodium phosphate 20 mM; sodium chloride 50 mM; sodium azide 1.6 mM; EDTA 5 mM
sample_conditions_1: ionic strength: 50 mM; pH: 7.2; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HMQC | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRFAM-SPARKY - chemical shift assignment
NMRPipe - processing
NMR spectrometers:
- Bruker AVANCE III 700 MHz