BMRB Entry 50331
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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/BMR50331
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Title: CXCL8-CXCR1 N-domain solution NMR structure
Deposition date: 2020-06-17 Original release date: 2021-07-12
Authors: Sepuru, Krishna Mohan
Citation: Sepuru, Krishna Mohan. "A structural model of CXCL8-CXCR1 complex: Insights into crosstalk between Site-I and Site-II interactions" .
Assembly members:
entity_1, polymer, 66 residues, Formula weight is not available
entity_2, polymer, 29 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: pET32 Xa/LIC
Entity Sequences (FASTA):
entity_1: SAKELRCQCIKTYSKPFHPK
FIKELRVIESGPHCANTEII
VKLSDGRELCLDPKENWVQR
VVEKFL
entity_2: MSNITDPQMWDFDDLNFTGM
PPADEDYSP
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 290 |
| 15N chemical shifts | 85 |
| 1H chemical shifts | 620 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CXCL8 | 1 |
| 2 | CXCR1 | 2 |
Entities:
Entity 1, CXCL8 66 residues - Formula weight is not available
| 1 | SER | ALA | LYS | GLU | LEU | ARG | CYS | GLN | CYS | ILE | ||||
| 2 | LYS | THR | TYR | SER | LYS | PRO | PHE | HIS | PRO | LYS | ||||
| 3 | PHE | ILE | LYS | GLU | LEU | ARG | VAL | ILE | GLU | SER | ||||
| 4 | GLY | PRO | HIS | CYS | ALA | ASN | THR | GLU | ILE | ILE | ||||
| 5 | VAL | LYS | LEU | SER | ASP | GLY | ARG | GLU | LEU | CYS | ||||
| 6 | LEU | ASP | PRO | LYS | GLU | ASN | TRP | VAL | GLN | ARG | ||||
| 7 | VAL | VAL | GLU | LYS | PHE | LEU |
Entity 2, CXCR1 29 residues - Formula weight is not available
| 1 | MET | SER | ASN | ILE | THR | ASP | PRO | GLN | MET | TRP | ||||
| 2 | ASP | PHE | ASP | ASP | LEU | ASN | PHE | THR | GLY | MET | ||||
| 3 | PRO | PRO | ALA | ASP | GLU | ASP | TYR | SER | PRO |
Samples:
sample_1: CXCL8, [U-100% 13C; U-100% 15N], 0.5 mM; CXCL1, [U-100% 13C; U-100% 15N], 0.5 mM; sodium phosphate 50 mM; sodium azide 0.01%
sample_conditions_1: ionic strength: 0.05 M; pH: 6.0; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 13C filter NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
SPARKY v(version 3.115) - chemical shift assignment
ARIA v2.2 - structure solution
TOPSPIN v3.0 - collection, data processing
NMR spectrometers:
- Bruker AVANCE III 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts