BMRB Entry 19176

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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/BMR19176
MolProbity Validation Chart

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Title:
[Asp11]RTD-1
Deposition date:
2013-04-19
Original release date:
2014-02-03
Authors:
Conibear, Anne; Bochen, Alexander; Rosengren, K. Johan; Kessler, Horst; Craik, David
Citation:

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).
PubMed: 24382674

Assembly members:

Assembly members:
entity, polymer, 18 residues, 2126.613 Da.

Natural source:

Natural source:   Common Name: Rhesus monkey   Taxonomy ID: 9544   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Macacca mulata

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: GFCRCLCRRGDCRCICTR

Data sets:
Data typeCount
13C chemical shifts51
1H chemical shifts111

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1[Asp11]RTD-11

Entities:

Entity 1, [Asp11]RTD-1 18 residues - 2126.613 Da.

Head-to-tail (Arg-Gly) cyclic peptide with disulfide bonds between cystine residues 3-16, 5-14, and 7-12.

1   GLYPHECYSARGCYSLEUCYSARGARGGLY
2   ASPCYSARGCYSILECYSTHRARG

Samples:

H2O-D2Osample: [Asp11]RTD-1 0.7 mM; DSS 10 ug

D2Osample: [Asp11]RTD-1 0.7 mM; DSS 10 ug

sample_conditions_1: pH: 3; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYH2O-D2Osampleisotropicsample_conditions_1
2D 1H-1H NOESYH2O-D2Osampleisotropicsample_conditions_1
2D 1H-13C HSQCD2Osampleisotropicsample_conditions_1
2D DQF-COSYH2O-D2Osampleisotropicsample_conditions_1
2D 1H-1H ECOSYD2Osampleisotropicsample_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

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