BMRB Entry 34232
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34232
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: Abayev, Meital; Rodrigues, Joao; Srivastava, Gautam; Arshava, Boris; Jaremko, Lukasz; Jaremko, Mariusz; Naider, Fred; Levitt, Michael; Anglister, Jacob. "The solution structure of monomeric CCL5 in complex with a doubly sulfated N-terminal segment of CCR5" FEBS J. 285, 1988-2003 (2018).
PubMed: 29619777
Assembly members:
entity_1, polymer, 27 residues, 3357.653 Da.
entity_2, polymer, 68 residues, 7809.938 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: MDYQVSSPIXDINXYTSEPA
QKINVKQ
entity_2: SPYSSDTTSCCFAYIARPLP
RAHIKEYFYTSGKCSNPAVV
FVTRKNRQVCANPEKKWVRE
YINSLSMS
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 309 |
| 15N chemical shifts | 69 |
| 1H chemical shifts | 609 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | entity_2 | 2 |
Entities:
Entity 1, entity_1 27 residues - 3357.653 Da.
| 1 | MET | ASP | TYR | GLN | VAL | SER | SER | PRO | ILE | TYS | ||||
| 2 | ASP | ILE | ASN | TYS | TYR | THR | SER | GLU | PRO | ALA | ||||
| 3 | GLN | LYS | ILE | ASN | VAL | LYS | GLN |
Entity 2, entity_2 68 residues - 7809.938 Da.
| 1 | SER | PRO | TYR | SER | SER | ASP | THR | THR | SER | CYS | ||||
| 2 | CYS | PHE | ALA | TYR | ILE | ALA | ARG | PRO | LEU | PRO | ||||
| 3 | ARG | ALA | HIS | ILE | LYS | GLU | TYR | PHE | TYR | THR | ||||
| 4 | SER | GLY | LYS | CYS | SER | ASN | PRO | ALA | VAL | VAL | ||||
| 5 | PHE | VAL | THR | ARG | LYS | ASN | ARG | GLN | VAL | CYS | ||||
| 6 | ALA | ASN | PRO | GLU | LYS | LYS | TRP | VAL | ARG | GLU | ||||
| 7 | TYR | ILE | ASN | SER | LEU | SER | MET | SER |
Samples:
sample_1: entity_1, [U-15N], 120 uM; entity_2, [U-15N], 120 uM
sample_2: entity_1, [U-13C], 120 uM; entity_2, [U-13C], 120 uM
sample_3: entity_1, [U-15N; U-13C], 120 uM; entity_2, [U-15N; U-13C], 120 uM
sample_conditions_1: ionic strength: 130 mM; pH: 4.8; pressure: 1 atm; temperature: 310 K
sample_conditions_2: ionic strength: 130 mM; pH: 4.8; pressure: 1 atm; temperature: 310 K
sample_conditions_3: ionic strength: 130 mM; pH: 4.8; pressure: 1 atm; temperature: 310 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCACB | sample_1 | isotropic | sample_conditions_3 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_3 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_3 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_3 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCC(CO)NH-TOCSY | sample_1 | isotropic | sample_conditions_3 |
| 3D CCH-TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY (double filter) | sample_1 | isotropic | sample_conditions_3 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY (edited/filtered) | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY (double filter) | sample_1 | isotropic | sample_conditions_3 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_2 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_2 |
Software:
NMRView, Johnson, One Moon Scientific - chemical shift assignment
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation
CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment
HADDOCK, Bonvin - refinement
NMR spectrometers:
- Bruker AvanceIII 800 MHz