BMRB Entry 52520
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52520
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; Pumroy, Ruth; Mallik, Leena; Wang, Chloe; Hwang, Daniel; Chaudhuri, Apala; Danon, Julia; Dasteh Goli, Kim; Moiseenkova-Bell, Vera; Sgourakis, Nikolaos. "CryoEM structure of an MHC-I/TAPBPR peptide bound intermediate reveals the mechanism of antigen proofreading" bioRxiv ., .-. (2024).
PubMed: 39211162
Assembly members:
entity_1, polymer, 9 residues, Formula weight is not available
entity_2, polymer, 100 residues, Formula weight is not available
entity_3, polymer, 276 residues, Formula weight is not available
entity_4, polymer, 442 residues, Formula weight is not available
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: LLFGYPVYV
entity_2: MIQRTPKIQVYSRHPAENGK
SNFLNCYVSGFHPSDIEVDL
LKNGERIEKVEHSDLSFSKD
WSFYLLYYTEFTPTEKDEYA
CRVNHVTLSQPKIVKWDRDM
entity_3: GSHSMRYFFTSVSRPGRGEP
RFIAVGYVDDTQFVRFDSDA
ASQRMEPRAPWIEQEGPEYW
DGETRKVKAHSQTHRVDLGT
LRGYYNQSEAGSHTVQRMYG
CDVGSDWRFLRGYHQYAYDG
KDYIALKEDLRSWTAADMAA
QTTKHKWEAAHVAEQLRAYL
EGTCVEWLRRYLENGKETLQ
RTDAPKTHMTHHAVSDHEAT
LRCWALSFYPAEITLTWQRD
GEDQTQDTELVETRPAGDGT
FQKWAAVVVPSGQEQRYTCH
VQHEGLPKPLTLRWEP
entity_4: MGTQEGWCLLLCLALSGAAE
TKPHPAEGQWRAVDVVLDCF
LVKDGAHRGALASSEDRARA
SLVLKQVPVLDDGSLEDFTD
FQGGTLAQDDPPIIFEASVD
LVQIPQAEALLHADSSGKEV
TCEIFRYFLQMTETTVKTAA
WFMANVQVSGGGPSISLVMK
TPRVAKNEVLWHPTLNLPLS
PQGTVRTAVEFQVMTQTQSL
SFLLGSSASLDCGFSMAPGL
DLISVEWRLQHLGRGQLVYS
WTAGQGQAVRKGATLEPAQL
GMARDASLTLPGLTIQDEGT
YICQITTSLYQAQQIIQLNI
QASPKVRLSLANEALLPTLI
CDIAGYYPLDVVVTWTREEL
GGSPAQVSGASFSSLRQSVA
GTYSISSSLTAEPGSAGATY
TCQVTHISLEEPLGASTQVV
PPERRLEGGLEVLFQGPGGG
LNDIFEAQKIEWHEGGHHHH
HH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 62 |
| 1H chemical shifts | 258 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | TAX9 | 1 |
| 2 | human_beta2m | 2 |
| 3 | HLA-A*02:01 | 3 |
| 4 | TAPBPR_FLQ | 4 |
Entities:
Entity 1, TAX9 9 residues - Formula weight is not available
| 1 | LEU | LEU | PHE | GLY | TYR | PRO | VAL | TYR | VAL |
Entity 2, human_beta2m 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, HLA-A*02:01 276 residues - Formula weight is not available
| 1 | GLY | SER | HIS | SER | MET | ARG | TYR | PHE | PHE | THR | ||||
| 2 | SER | VAL | SER | ARG | PRO | GLY | ARG | GLY | GLU | PRO | ||||
| 3 | ARG | PHE | ILE | ALA | VAL | GLY | TYR | VAL | ASP | ASP | ||||
| 4 | THR | GLN | PHE | VAL | ARG | PHE | ASP | SER | ASP | ALA | ||||
| 5 | ALA | SER | GLN | ARG | MET | GLU | PRO | ARG | ALA | PRO | ||||
| 6 | TRP | ILE | GLU | GLN | GLU | GLY | PRO | GLU | TYR | TRP | ||||
| 7 | ASP | GLY | GLU | THR | ARG | LYS | VAL | LYS | ALA | HIS | ||||
| 8 | SER | GLN | THR | HIS | ARG | VAL | ASP | LEU | GLY | THR | ||||
| 9 | LEU | ARG | GLY | TYR | TYR | ASN | GLN | SER | GLU | ALA | ||||
| 10 | GLY | SER | HIS | THR | VAL | GLN | ARG | MET | TYR | GLY | ||||
| 11 | CYS | ASP | VAL | GLY | SER | ASP | TRP | ARG | PHE | LEU | ||||
| 12 | ARG | GLY | TYR | HIS | GLN | TYR | ALA | TYR | ASP | GLY | ||||
| 13 | LYS | ASP | TYR | ILE | ALA | LEU | LYS | GLU | ASP | LEU | ||||
| 14 | ARG | SER | TRP | THR | ALA | ALA | ASP | MET | ALA | ALA | ||||
| 15 | GLN | THR | THR | LYS | HIS | LYS | TRP | GLU | ALA | ALA | ||||
| 16 | HIS | VAL | ALA | GLU | GLN | LEU | ARG | ALA | TYR | LEU | ||||
| 17 | GLU | GLY | THR | CYS | VAL | GLU | TRP | LEU | ARG | ARG | ||||
| 18 | TYR | LEU | GLU | ASN | GLY | LYS | GLU | THR | LEU | GLN | ||||
| 19 | ARG | THR | ASP | ALA | PRO | LYS | THR | HIS | MET | THR | ||||
| 20 | HIS | HIS | ALA | VAL | SER | ASP | HIS | GLU | ALA | THR | ||||
| 21 | LEU | ARG | CYS | TRP | ALA | LEU | SER | PHE | TYR | PRO | ||||
| 22 | ALA | GLU | ILE | THR | LEU | THR | TRP | GLN | ARG | ASP | ||||
| 23 | GLY | GLU | ASP | GLN | THR | GLN | ASP | THR | GLU | LEU | ||||
| 24 | VAL | GLU | THR | ARG | PRO | ALA | GLY | ASP | GLY | THR | ||||
| 25 | PHE | GLN | LYS | TRP | ALA | ALA | VAL | VAL | VAL | PRO | ||||
| 26 | SER | GLY | GLN | GLU | GLN | ARG | TYR | THR | CYS | HIS | ||||
| 27 | VAL | GLN | HIS | GLU | GLY | LEU | PRO | LYS | PRO | LEU | ||||
| 28 | THR | LEU | ARG | TRP | GLU | PRO |
Entity 4, TAPBPR_FLQ 442 residues - Formula weight is not available
| 1 | MET | GLY | THR | GLN | GLU | GLY | TRP | CYS | LEU | LEU | ||||
| 2 | LEU | CYS | LEU | ALA | LEU | SER | GLY | ALA | ALA | GLU | ||||
| 3 | THR | LYS | PRO | HIS | PRO | ALA | GLU | GLY | GLN | TRP | ||||
| 4 | ARG | ALA | VAL | ASP | VAL | VAL | LEU | ASP | CYS | PHE | ||||
| 5 | LEU | VAL | LYS | ASP | GLY | ALA | HIS | ARG | GLY | ALA | ||||
| 6 | LEU | ALA | SER | SER | GLU | ASP | ARG | ALA | ARG | ALA | ||||
| 7 | SER | LEU | VAL | LEU | LYS | GLN | VAL | PRO | VAL | LEU | ||||
| 8 | ASP | ASP | GLY | SER | LEU | GLU | ASP | PHE | THR | ASP | ||||
| 9 | PHE | GLN | GLY | GLY | THR | LEU | ALA | GLN | ASP | ASP | ||||
| 10 | PRO | PRO | ILE | ILE | PHE | GLU | ALA | SER | VAL | ASP | ||||
| 11 | LEU | VAL | GLN | ILE | PRO | GLN | ALA | GLU | ALA | LEU | ||||
| 12 | LEU | HIS | ALA | ASP | SER | SER | GLY | LYS | GLU | VAL | ||||
| 13 | THR | CYS | GLU | ILE | PHE | ARG | TYR | PHE | LEU | GLN | ||||
| 14 | MET | THR | GLU | THR | THR | VAL | LYS | THR | ALA | ALA | ||||
| 15 | TRP | PHE | MET | ALA | ASN | VAL | GLN | VAL | SER | GLY | ||||
| 16 | GLY | GLY | PRO | SER | ILE | SER | LEU | VAL | MET | LYS | ||||
| 17 | THR | PRO | ARG | VAL | ALA | LYS | ASN | GLU | VAL | LEU | ||||
| 18 | TRP | HIS | PRO | THR | LEU | ASN | LEU | PRO | LEU | SER | ||||
| 19 | PRO | GLN | GLY | THR | VAL | ARG | THR | ALA | VAL | GLU | ||||
| 20 | PHE | GLN | VAL | MET | THR | GLN | THR | GLN | SER | LEU | ||||
| 21 | SER | PHE | LEU | LEU | GLY | SER | SER | ALA | SER | LEU | ||||
| 22 | ASP | CYS | GLY | PHE | SER | MET | ALA | PRO | GLY | LEU | ||||
| 23 | ASP | LEU | ILE | SER | VAL | GLU | TRP | ARG | LEU | GLN | ||||
| 24 | HIS | LEU | GLY | ARG | GLY | GLN | LEU | VAL | TYR | SER | ||||
| 25 | TRP | THR | ALA | GLY | GLN | GLY | GLN | ALA | VAL | ARG | ||||
| 26 | LYS | GLY | ALA | THR | LEU | GLU | PRO | ALA | GLN | LEU | ||||
| 27 | GLY | MET | ALA | ARG | ASP | ALA | SER | LEU | THR | LEU | ||||
| 28 | PRO | GLY | LEU | THR | ILE | GLN | ASP | GLU | GLY | THR | ||||
| 29 | TYR | ILE | CYS | GLN | ILE | THR | THR | SER | LEU | TYR | ||||
| 30 | GLN | ALA | GLN | GLN | ILE | ILE | GLN | LEU | ASN | ILE | ||||
| 31 | GLN | ALA | SER | PRO | LYS | VAL | ARG | LEU | SER | LEU | ||||
| 32 | ALA | ASN | GLU | ALA | LEU | LEU | PRO | THR | LEU | ILE | ||||
| 33 | CYS | ASP | ILE | ALA | GLY | TYR | TYR | PRO | LEU | ASP | ||||
| 34 | VAL | VAL | VAL | THR | TRP | THR | ARG | GLU | GLU | LEU | ||||
| 35 | GLY | GLY | SER | PRO | ALA | GLN | VAL | SER | GLY | ALA | ||||
| 36 | SER | PHE | SER | SER | LEU | ARG | GLN | SER | VAL | ALA | ||||
| 37 | GLY | THR | TYR | SER | ILE | SER | SER | SER | LEU | THR | ||||
| 38 | ALA | GLU | PRO | GLY | SER | ALA | GLY | ALA | THR | TYR | ||||
| 39 | THR | CYS | GLN | VAL | THR | HIS | ILE | SER | LEU | GLU | ||||
| 40 | GLU | PRO | LEU | GLY | ALA | SER | THR | GLN | VAL | VAL | ||||
| 41 | PRO | PRO | GLU | ARG | ARG | LEU | GLU | GLY | GLY | LEU | ||||
| 42 | GLU | VAL | LEU | PHE | GLN | GLY | PRO | GLY | GLY | GLY | ||||
| 43 | LEU | ASN | ASP | ILE | PHE | GLU | ALA | GLN | LYS | ILE | ||||
| 44 | GLU | TRP | HIS | GLU | GLY | GLY | HIS | HIS | HIS | HIS | ||||
| 45 | HIS | HIS |
Samples:
sample_1: TAX9 103 uM; HLA-A*02:01, [U-15N; U-2H;] 13CH3-Ile, Leu, Val, 103 uM; human_beta2m 103 uM; Chaperone TAPBPR_FLQ 341 uM; sodium phosphate 20 mM; sodium chloride 100 mM; sodium azide 0.001 M
sample_conditions_1: ionic strength: 0.1 M; 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:
NMRPipe - processing
NMRFAM-SPARKY - processing and visualization
NMR spectrometers:
- Bruker AVANCE III 600 MHz