BMRB Entry 16438
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16438
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
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Citation: Pantoja-Uceda, David; Arolas, Joan; Aviles, Francesc; Santoro, Jorge; Ventura, Salvador; Sommerhoff, Christian. "Deciphering the structural basis that guides the oxidative folding of leech-derived tryptase inhibitor." J. Biol. Chem. 284, 35612-35620 (2009).
PubMed: 19820233
Assembly members:
LDTI_-_IIc, polymer, 44 residues, Formula weight is not available
Natural source: Common Name: medicinal leech Taxonomy ID: 6421 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hirudo medicinalis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pVT102U/a
Entity Sequences (FASTA):
LDTI_-_IIc: KKVCACPKILKPVCGSDGRT
YANSCIARCNGVSIKSEGSC
PTGI
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 246 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | LDTI_-_IIc | 1 |
Entities:
Entity 1, LDTI_-_IIc 44 residues - Formula weight is not available
| 1 | LYS | LYS | VAL | CYS | ALA | CYS | PRO | LYS | ILE | LEU | ||||
| 2 | LYS | PRO | VAL | CYS | GLY | SER | ASP | GLY | ARG | THR | ||||
| 3 | TYR | ALA | ASN | SER | CYS | ILE | ALA | ARG | CYS | ASN | ||||
| 4 | GLY | VAL | SER | ILE | LYS | SER | GLU | GLY | SER | CYS | ||||
| 5 | PRO | THR | GLY | ILE |
Samples:
sample_1: LDTI_-_IIc 1.7 mM
sample_2: LDTI_-_IIc 1.7 mM
sample_conditions_1: pH: 1.7; pressure: 1.0 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v1.3, Bruker Biospin - collection, processing
NMRView v5.0.20, Johnson, One Moon Scientific - data analysis, peak picking
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
AMBER v9.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement
NMR spectrometers:
- Bruker Avance 800 MHz
- Bruker Avance 600 MHz