BMRB Entry 18596
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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/BMR18596
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Title: Solution structure of a Eosinophil Cationic Protein-trisaccharide heparin mimetic complex PubMed: 23025322
Deposition date: 2012-07-17 Original release date: 2013-07-29
Authors: Garcia Mayoral, Maria Flor; Canales, Angeles; Diaz, Dolores; Lopez Prados, Javier; Moussaoui, Mohammed; de Paz, Jose Luis; Angulo, Jesus; Nieto, Pedro Manuel; Jimenez Barbero, Jesus; Boix, Ester; Bruix, Marta
Citation: Garcia Mayoral, Maria Flor; Canales, Angeles; Diaz, Dolores; Lopez Prados, Javier; Moussaoui, Mohammed; de Paz, Jose Luis; Angulo, Jesus; Nieto, Pedro Manuel; Jimenez Barbero, Jesus; Boix, Ester; Bruix, Marta. "Insights into the glycosaminoglycan-mediated cytotoxic mechanism of eosinophil cationic protein revealed by NMR" ACS Chem. Biol. 8, 144-151 (2013).
Assembly members:
Eosinophil_Cationic_Protein, polymer, 133 residues, 15598.974 Da.
SUGAR_(3-MER), polymer, 3 residues, 595.473 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
Entity Sequences (FASTA):
Eosinophil_Cationic_Protein: RPPQFTRAQWFAIQHISLNP
PRCTIAMRAINNYRWRCKNQ
NTFLRTTFANVVNVCGNQSI
RCPHNRTLNNCHRSRFRVPL
LHCDLINPGAQNISNCRYAD
RPGRRFYVVACDNRDPRDSP
RYPVVPVHLDTTI
SUGAR_(3-MER): XXX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 410 |
| 15N chemical shifts | 148 |
| 1H chemical shifts | 923 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Eosinophil Cationic Protein | 1 |
| 2 | SUGAR (2-MER) | 2 |
Entities:
Entity 1, Eosinophil Cationic Protein 133 residues - 15598.974 Da.
| 1 | ARG | PRO | PRO | GLN | PHE | THR | ARG | ALA | GLN | TRP | ||||
| 2 | PHE | ALA | ILE | GLN | HIS | ILE | SER | LEU | ASN | PRO | ||||
| 3 | PRO | ARG | CYS | THR | ILE | ALA | MET | ARG | ALA | ILE | ||||
| 4 | ASN | ASN | TYR | ARG | TRP | ARG | CYS | LYS | ASN | GLN | ||||
| 5 | ASN | THR | PHE | LEU | ARG | THR | THR | PHE | ALA | ASN | ||||
| 6 | VAL | VAL | ASN | VAL | CYS | GLY | ASN | GLN | SER | ILE | ||||
| 7 | ARG | CYS | PRO | HIS | ASN | ARG | THR | LEU | ASN | ASN | ||||
| 8 | CYS | HIS | ARG | SER | ARG | PHE | ARG | VAL | PRO | LEU | ||||
| 9 | LEU | HIS | CYS | ASP | LEU | ILE | ASN | PRO | GLY | ALA | ||||
| 10 | GLN | ASN | ILE | SER | ASN | CYS | ARG | TYR | ALA | ASP | ||||
| 11 | ARG | PRO | GLY | ARG | ARG | PHE | TYR | VAL | VAL | ALA | ||||
| 12 | CYS | ASP | ASN | ARG | ASP | PRO | ARG | ASP | SER | PRO | ||||
| 13 | ARG | TYR | PRO | VAL | VAL | PRO | VAL | HIS | LEU | ASP | ||||
| 14 | THR | THR | ILE |
Entity 2, SUGAR (2-MER) 3 residues - 595.473 Da.
| 1 | LVZ | IDS | SGN |
Samples:
sample_1: Eosinophil_Cationic_Protein, [U-13C; U-15N], 0.5 mM; Heparin (3-MER) 0.5 mM; potassium phosphate 100 mM; potassium chloride 300 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0.3 M; pH: 4.0; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - structure solution
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
SPARKY, Goddard - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker Avance 800 MHz
Related Database Links:
| BMRB | 15757 |
| PDB | |
| EMBL | CAA33251 CAA34545 CAA39462 |
| GB | AAA50283 AAC50143 AAC50150 AAG09050 AAG09051 |
| REF | NP_002926 XP_004054906 XP_004054907 |
| SP | P12724 P47778 P47780 |
| TPE | CDG31917 CDG31938 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts