BMRB Entry 51044
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51044
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: McShan, Andrew; Devlin, Christine; Papadaki, Georgia; Sun, Yi; Green, Adam; Morozov, Giora; Burslem, George; Procko, Erik; Sgourakis, Nikolaos. "TAPBPR employs a ligand-independent docking mechanism to chaperone MR1 molecules" Nat. Chem. Biol. 18, 859-868 (2022).
PubMed: 35725941
Assembly members:
entity_1, polymer, 271 residues, Formula weight is not available
entity_2, polymer, 99 residues, Formula weight is not available
entity_3, polymer, 396 residues, Formula weight is not available
entity_30W, non-polymer, 233.184 Da.
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: pET28a
Entity Sequences (FASTA):
entity_1: MRTHSLRYFRLGVSDPIHGV
PEFISVGYVDSHPITTYDSV
TRQKEPRAPWMAENLAPDHW
ERYTQLLRGWQQMFKVELKR
LQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDF
LIFNKDTLSWLAVDNVAHTI
KQAWEANQHELLYQKNWLEE
ECIAWLKRFLEYGKDTLQRT
EPPKVRVNHKETFPGITTLY
CRAYGFYPPEISINWMKNGE
EIFQDTDYGGILPSGDGTYQ
TWVSVELDPQNGDIYSCHVE
HGGVHMVLQGF
entity_2: MIQRPPKIQVYSRHPPEDGK
PNYLNCYVYGFHPPQIEIDL
LKNGEKIKSEQSDLSFSKDW
SFYLLSHAEFTPNSKDQYSC
RVKHVTLEQPRIVKWDRDL
entity_3: KPHPAEGQWRAVDVVLDCFL
VKDGAHRGALASSEDRARAS
LVLKQVPVLDDGSLEDFTDF
QGGTLAQDDPPIIFEASVDL
VQIPQAEALLHADSSGKEVT
CEISRYFLQMTETTVKTAAW
FMANVQVSGGGPSISLVMKT
PRVAKNEVLWHPTLNLPLSP
QGTVRTAVEFQVMTQTQSLS
FLLGSSASLDCGFSMAPGLD
LISVEWRLQHKGRGQLVYSW
TAGQGQAVRKGATLEPAQLG
MARDASLTLPGLTIQDEGTY
ICQITTSLYRAQQIIQLNIQ
ASPKVRLSLANEALLPTLIC
DIAGYYPLDVVVTWTREELG
GSPAQVSGASFSSLRQSVAG
TYSISSSLTAEPGSAGATYT
CQVTHISLEEPLGASTQVVP
PERRLEGGLEVLFQGP
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 81 |
| 1H chemical shifts | 246 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | hpMR1 | 1 |
| 2 | bB2m | 2 |
| 3 | TAPBPR | 3 |
| 4 | Ac-6-FP | 4 |
Entities:
Entity 1, hpMR1 271 residues - Formula weight is not available
| 1 | MET | ARG | THR | HIS | SER | LEU | ARG | TYR | PHE | ARG | ||||
| 2 | LEU | GLY | VAL | SER | ASP | PRO | ILE | HIS | GLY | VAL | ||||
| 3 | PRO | GLU | PHE | ILE | SER | VAL | GLY | TYR | VAL | ASP | ||||
| 4 | SER | HIS | PRO | ILE | THR | THR | TYR | ASP | SER | VAL | ||||
| 5 | THR | ARG | GLN | LYS | GLU | PRO | ARG | ALA | PRO | TRP | ||||
| 6 | MET | ALA | GLU | ASN | LEU | ALA | PRO | ASP | HIS | TRP | ||||
| 7 | GLU | ARG | TYR | THR | GLN | LEU | LEU | ARG | GLY | TRP | ||||
| 8 | GLN | GLN | MET | PHE | LYS | VAL | GLU | LEU | LYS | ARG | ||||
| 9 | LEU | GLN | ARG | HIS | TYR | ASN | HIS | SER | GLY | SER | ||||
| 10 | HIS | THR | TYR | GLN | ARG | MET | ILE | GLY | CYS | GLU | ||||
| 11 | LEU | LEU | GLU | ASP | GLY | SER | THR | THR | GLY | PHE | ||||
| 12 | LEU | GLN | TYR | ALA | TYR | ASP | GLY | GLN | ASP | PHE | ||||
| 13 | LEU | ILE | PHE | ASN | LYS | ASP | THR | LEU | SER | TRP | ||||
| 14 | LEU | ALA | VAL | ASP | ASN | VAL | ALA | HIS | THR | ILE | ||||
| 15 | LYS | GLN | ALA | TRP | GLU | ALA | ASN | GLN | HIS | GLU | ||||
| 16 | LEU | LEU | TYR | GLN | LYS | ASN | TRP | LEU | GLU | GLU | ||||
| 17 | GLU | CYS | ILE | ALA | TRP | LEU | LYS | ARG | PHE | LEU | ||||
| 18 | GLU | TYR | GLY | LYS | ASP | THR | LEU | GLN | ARG | THR | ||||
| 19 | GLU | PRO | PRO | LYS | VAL | ARG | VAL | ASN | HIS | LYS | ||||
| 20 | GLU | THR | PHE | PRO | GLY | ILE | THR | THR | LEU | TYR | ||||
| 21 | CYS | ARG | ALA | TYR | GLY | PHE | TYR | PRO | PRO | GLU | ||||
| 22 | ILE | SER | ILE | ASN | TRP | MET | LYS | ASN | GLY | GLU | ||||
| 23 | GLU | ILE | PHE | GLN | ASP | THR | ASP | TYR | GLY | GLY | ||||
| 24 | ILE | LEU | PRO | SER | GLY | ASP | GLY | THR | TYR | GLN | ||||
| 25 | THR | TRP | VAL | SER | VAL | GLU | LEU | ASP | PRO | GLN | ||||
| 26 | ASN | GLY | ASP | ILE | TYR | SER | CYS | HIS | VAL | GLU | ||||
| 27 | HIS | GLY | GLY | VAL | HIS | MET | VAL | LEU | GLN | GLY | ||||
| 28 | PHE |
Entity 2, bB2m 99 residues - Formula weight is not available
| 1 | MET | ILE | GLN | ARG | PRO | PRO | LYS | ILE | GLN | VAL | ||||
| 2 | TYR | SER | ARG | HIS | PRO | PRO | GLU | ASP | GLY | LYS | ||||
| 3 | PRO | ASN | TYR | LEU | ASN | CYS | TYR | VAL | TYR | GLY | ||||
| 4 | PHE | HIS | PRO | PRO | GLN | ILE | GLU | ILE | ASP | LEU | ||||
| 5 | LEU | LYS | ASN | GLY | GLU | LYS | ILE | LYS | SER | GLU | ||||
| 6 | GLN | SER | ASP | LEU | SER | PHE | SER | LYS | ASP | TRP | ||||
| 7 | SER | PHE | TYR | LEU | LEU | SER | HIS | ALA | GLU | PHE | ||||
| 8 | THR | PRO | ASN | SER | LYS | ASP | GLN | TYR | SER | CYS | ||||
| 9 | ARG | VAL | LYS | HIS | VAL | THR | LEU | GLU | GLN | PRO | ||||
| 10 | ARG | ILE | VAL | LYS | TRP | ASP | ARG | ASP | LEU |
Entity 3, TAPBPR 396 residues - Formula weight is not available
| 1 | LYS | PRO | HIS | PRO | ALA | GLU | GLY | GLN | TRP | ARG | ||||
| 2 | ALA | VAL | ASP | VAL | VAL | LEU | ASP | CYS | PHE | LEU | ||||
| 3 | VAL | LYS | ASP | GLY | ALA | HIS | ARG | GLY | ALA | LEU | ||||
| 4 | ALA | SER | SER | GLU | ASP | ARG | ALA | ARG | ALA | SER | ||||
| 5 | LEU | VAL | LEU | LYS | GLN | VAL | PRO | VAL | LEU | ASP | ||||
| 6 | ASP | GLY | SER | LEU | GLU | ASP | PHE | THR | ASP | PHE | ||||
| 7 | GLN | GLY | GLY | THR | LEU | ALA | GLN | ASP | ASP | PRO | ||||
| 8 | PRO | ILE | ILE | PHE | GLU | ALA | SER | VAL | ASP | LEU | ||||
| 9 | VAL | GLN | ILE | PRO | GLN | ALA | GLU | ALA | LEU | LEU | ||||
| 10 | HIS | ALA | ASP | SER | SER | GLY | LYS | GLU | VAL | THR | ||||
| 11 | CYS | GLU | ILE | SER | ARG | TYR | PHE | LEU | GLN | MET | ||||
| 12 | THR | GLU | THR | THR | VAL | LYS | THR | ALA | ALA | TRP | ||||
| 13 | PHE | MET | ALA | ASN | VAL | GLN | VAL | SER | GLY | GLY | ||||
| 14 | GLY | PRO | SER | ILE | SER | LEU | VAL | MET | LYS | THR | ||||
| 15 | PRO | ARG | VAL | ALA | LYS | ASN | GLU | VAL | LEU | TRP | ||||
| 16 | HIS | PRO | THR | LEU | ASN | LEU | PRO | LEU | SER | PRO | ||||
| 17 | GLN | GLY | THR | VAL | ARG | THR | ALA | VAL | GLU | PHE | ||||
| 18 | GLN | VAL | MET | THR | GLN | THR | GLN | SER | LEU | SER | ||||
| 19 | PHE | LEU | LEU | GLY | SER | SER | ALA | SER | LEU | ASP | ||||
| 20 | CYS | GLY | PHE | SER | MET | ALA | PRO | GLY | LEU | ASP | ||||
| 21 | LEU | ILE | SER | VAL | GLU | TRP | ARG | LEU | GLN | HIS | ||||
| 22 | LYS | GLY | ARG | GLY | GLN | LEU | VAL | TYR | SER | TRP | ||||
| 23 | THR | ALA | GLY | GLN | GLY | GLN | ALA | VAL | ARG | LYS | ||||
| 24 | GLY | ALA | THR | LEU | GLU | PRO | ALA | GLN | LEU | GLY | ||||
| 25 | MET | ALA | ARG | ASP | ALA | SER | LEU | THR | LEU | PRO | ||||
| 26 | GLY | LEU | THR | ILE | GLN | ASP | GLU | GLY | THR | TYR | ||||
| 27 | ILE | CYS | GLN | ILE | THR | THR | SER | LEU | TYR | ARG | ||||
| 28 | ALA | GLN | GLN | ILE | ILE | GLN | LEU | ASN | ILE | GLN | ||||
| 29 | ALA | SER | PRO | LYS | VAL | ARG | LEU | SER | LEU | ALA | ||||
| 30 | ASN | GLU | ALA | LEU | LEU | PRO | THR | LEU | ILE | CYS | ||||
| 31 | ASP | ILE | ALA | GLY | TYR | TYR | PRO | LEU | ASP | VAL | ||||
| 32 | VAL | VAL | THR | TRP | THR | ARG | GLU | GLU | LEU | GLY | ||||
| 33 | GLY | SER | PRO | ALA | GLN | VAL | SER | GLY | ALA | SER | ||||
| 34 | PHE | SER | SER | LEU | ARG | GLN | SER | VAL | ALA | GLY | ||||
| 35 | THR | TYR | SER | ILE | SER | SER | SER | LEU | THR | ALA | ||||
| 36 | GLU | PRO | GLY | SER | ALA | GLY | ALA | THR | TYR | THR | ||||
| 37 | CYS | GLN | VAL | THR | HIS | ILE | SER | LEU | GLU | GLU | ||||
| 38 | PRO | LEU | GLY | ALA | SER | THR | GLN | VAL | VAL | PRO | ||||
| 39 | PRO | GLU | ARG | ARG | LEU | GLU | GLY | GLY | LEU | GLU | ||||
| 40 | VAL | LEU | PHE | GLN | GLY | PRO |
Entity 4, Ac-6-FP - C9 H7 N5 O3 - 233.184 Da.
| 1 | 30W |
Samples:
sample_1: hpMR1, [U-12C; U-15N; U-2H; Ile CD1, Leu/Val CD2], 100 uM; bovine beta 2 microglobulin 100 uM; TAPBPR 300 uM; Acetyl-6-formylpterin 100 uM; NaCl 50 mM; sodium phosphate 20 mM
sample_2: bovine beta 2 microglobulin, [U-12C; U-15N; U-2H; Ala Cb, Ile CD1, Leu/Val CD1/CD2], 100 uM; hpMR1 100 uM; TAPBPR 300 uM; Acetyl-6-formylpterin 100 uM; NaCl 50 mM; sodium phosphate 20 mM
sample_conditions_1: ionic strength: 0.05 M; pH: 7.2; pressure: 1 atm; temperature: 273.15 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HMQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HMQC | sample_2 | isotropic | sample_conditions_1 |
Software:
NMRFAM-SPARKY - chemical shift assignment
TOPSPIN - collection
NMRPipe - processing
NMR spectrometers:
- Bruker AVANCE III 600 MHz