BMRB Entry 18170
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18170
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: Park, Sang Ho; Das, Bibhuti; Casagrande, Fabio; Tian, Ye; Nothnagel, Henry; Chu, Mignon; Kiefer, Hans; Maier, Klaus; De Angelis, Anna; Marassi, Francesca; Opella, Stanley. "Structure of the chemokine receptor CXCR1 in phospholipid bilayers." Nature 491, 779-783 (2012).
PubMed: 23086146
Assembly members:
entity_1, polymer, 309 residues, 33726.656 Da.
4-(trifluoromethyl)aniline, non-polymer, 161.124 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: pET
Entity Sequences (FASTA):
entity_1: MPPADEDYSPCMLETETLNK
YVVIIAYALVFLLSLLGNSL
VMLVILYSRVGRSVTDVYLL
NLALADLLFALTLPIWAASK
VNGWIFGTFLCKVVSLLKEV
NFYSGILLLACISVDRYLAI
VHATRTLTQKRHLVKFVCLG
CWGLSMNLSLPFFLFRQAYH
PNNSSPVCYEVLGNDTAKWR
MVLRILPHTFGFIVPLFVML
FCYGFTLRTLFKAHMGQKHR
AMRVIFAVVLIFLLCWLPYN
LVLLADTLMRTQVIQESCER
RNNIGRALDATEILGFLHSC
LNPIIYAFIGQNFRHGFLKI
LAMHGLVSK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 816 |
| 15N chemical shifts | 298 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | human CXCR1 in phospholipid bilayers | 1 |
| 2 | 4-TRIFLUOROMETHYLANILINE | 2 |
Entities:
Entity 1, human CXCR1 in phospholipid bilayers 309 residues - 33726.656 Da.
| 1 | MET | PRO | PRO | ALA | ASP | GLU | ASP | TYR | SER | PRO | ||||
| 2 | CYS | MET | LEU | GLU | THR | GLU | THR | LEU | ASN | LYS | ||||
| 3 | TYR | VAL | VAL | ILE | ILE | ALA | TYR | ALA | LEU | VAL | ||||
| 4 | PHE | LEU | LEU | SER | LEU | LEU | GLY | ASN | SER | LEU | ||||
| 5 | VAL | MET | LEU | VAL | ILE | LEU | TYR | SER | ARG | VAL | ||||
| 6 | GLY | ARG | SER | VAL | THR | ASP | VAL | TYR | LEU | LEU | ||||
| 7 | ASN | LEU | ALA | LEU | ALA | ASP | LEU | LEU | PHE | ALA | ||||
| 8 | LEU | THR | LEU | PRO | ILE | TRP | ALA | ALA | SER | LYS | ||||
| 9 | VAL | ASN | GLY | TRP | ILE | PHE | GLY | THR | PHE | LEU | ||||
| 10 | CYS | LYS | VAL | VAL | SER | LEU | LEU | LYS | GLU | VAL | ||||
| 11 | ASN | PHE | TYR | SER | GLY | ILE | LEU | LEU | LEU | ALA | ||||
| 12 | CYS | ILE | SER | VAL | ASP | ARG | TYR | LEU | ALA | ILE | ||||
| 13 | VAL | HIS | ALA | THR | ARG | THR | LEU | THR | GLN | LYS | ||||
| 14 | ARG | HIS | LEU | VAL | LYS | PHE | VAL | CYS | LEU | GLY | ||||
| 15 | CYS | TRP | GLY | LEU | SER | MET | ASN | LEU | SER | LEU | ||||
| 16 | PRO | PHE | PHE | LEU | PHE | ARG | GLN | ALA | TYR | HIS | ||||
| 17 | PRO | ASN | ASN | SER | SER | PRO | VAL | CYS | TYR | GLU | ||||
| 18 | VAL | LEU | GLY | ASN | ASP | THR | ALA | LYS | TRP | ARG | ||||
| 19 | MET | VAL | LEU | ARG | ILE | LEU | PRO | HIS | THR | PHE | ||||
| 20 | GLY | PHE | ILE | VAL | PRO | LEU | PHE | VAL | MET | LEU | ||||
| 21 | PHE | CYS | TYR | GLY | PHE | THR | LEU | ARG | THR | LEU | ||||
| 22 | PHE | LYS | ALA | HIS | MET | GLY | GLN | LYS | HIS | ARG | ||||
| 23 | ALA | MET | ARG | VAL | ILE | PHE | ALA | VAL | VAL | LEU | ||||
| 24 | ILE | PHE | LEU | LEU | CYS | TRP | LEU | PRO | TYR | ASN | ||||
| 25 | LEU | VAL | LEU | LEU | ALA | ASP | THR | LEU | MET | ARG | ||||
| 26 | THR | GLN | VAL | ILE | GLN | GLU | SER | CYS | GLU | ARG | ||||
| 27 | ARG | ASN | ASN | ILE | GLY | ARG | ALA | LEU | ASP | ALA | ||||
| 28 | THR | GLU | ILE | LEU | GLY | PHE | LEU | HIS | SER | CYS | ||||
| 29 | LEU | ASN | PRO | ILE | ILE | TYR | ALA | PHE | ILE | GLY | ||||
| 30 | GLN | ASN | PHE | ARG | HIS | GLY | PHE | LEU | LYS | ILE | ||||
| 31 | LEU | ALA | MET | HIS | GLY | LEU | VAL | SER | LYS |
Entity 2, 4-TRIFLUOROMETHYLANILINE - C7 H6 F3 N - 161.124 Da.
| 1 | ANI |
Samples:
sample_1: CXCR1, [U-100% 13C; U-100% 15N], 2 – 4 mg; H2O 100%; HEPES 20 mM
sample_conditions_1: ionic strength: 20 mM; pH: 7; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| NCACX | sample_1 | solid | sample_conditions_1 |
| SLF | sample_1 | solid | sample_conditions_1 |
| PDSD | sample_1 | solid | sample_conditions_1 |
Software:
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker Avance 750 MHz