BMRB Entry 19177
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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/BMR19177
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Title: [Asp2,11]RTD-1 PubMed: 24382674
Deposition date: 2013-04-19 Original release date: 2014-02-03
Authors: Conibear, Anne; Bochen, Alexander; Rosengren, K. Johan; Kessler, Horst; Craik, David
Citation: Conibear, Anne; Bochen, Alexander; Rosengren, K. Johan; Stupar, Petar; Wang, Conan; Kessler, Horst; Craik, David. "The Cyclic Cystine Ladder of Theta-Defensins as a Stable, Bifunctional Scaffold: A Proof-of-Concept Study Using the Integrin-Binding RGD Motif" ChemBioChem 15, 451-459 (2014).
Assembly members:
entity, polymer, 18 residues, 2094.525 Da.
Natural source: Common Name: Rhesus monkey Taxonomy ID: 9544 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Macacca mulata
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity: GDCRCLCRRGDCRCICTR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 51 |
| 1H chemical shifts | 111 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | [Asp2,11]RTD-1 | 1 |
Entities:
Entity 1, [Asp2,11]RTD-1 18 residues - 2094.525 Da.
Head-to-tail (Arg-Gly) cyclic peptide with disulfide bonds between cystine residues 3-16, 5-14, and 7-12.
| 1 | GLY | ASP | CYS | ARG | CYS | LEU | CYS | ARG | ARG | GLY | ||||
| 2 | ASP | CYS | ARG | CYS | ILE | CYS | THR | ARG |
Samples:
H2O-D2Osample: [Asp2,11]RTD-1 0.9 mM; DSS 10 ug
D2Osample: [Asp2,11]RTD-1 0.5 mM; DSS 10 ug
sample_conditions_1: pH: 3; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | H2O-D2Osample | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | H2O-D2Osample | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | D2Osample | isotropic | sample_conditions_1 |
| 2D DQF-COSY | H2O-D2Osample | isotropic | sample_conditions_1 |
| 2D 1H-1H ECOSY | D2Osample | isotropic | sample_conditions_1 |
Software:
CcpNmr v2.1, CCPN - chemical shift assignment, data analysis, peak picking
TOPSPIN v2.1, Bruker Biospin - collection, processing
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution
CNS v2.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 600 MHz
Related Database Links:
| PDB |