BMRB Entry 19296
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19296
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Title: NMR solution structure of Pin1 WW domain mutant 6-1g
Deposition date: 2013-06-10 Original release date: 2013-06-24
Authors: Enck, Sebastian; Chen, Wentao; Price, Joshua; Powers, Evan; Wong, Chi-Huey; Dyson, H.; Kelly, Jeffery
Citation: Chen, Wentao; Enck, Sebastian; Price, Joshua; Powers, David; Powers, Evan; Wong, Chi-Huey; Dyson, H.; Kelly, Jeffery. "The Structural and Energetic Basis of Carbohydrate-Aromatic Packing Interactions in Proteins" J. Am. Chem. Soc. ., .-..
Assembly members:
Pin_WW_Domain_Peptide, polymer, 34 residues, 4022.546 Da.
N-ACETYL-D-GLUCOSAMINE, non-polymer, 221.208 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):
Pin_WW_Domain_Peptide: KLPPGWEKRMFRSNGTVYYF
NHITNASQFERPSG
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 251 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Pin1 WW domain mutant 5-1g | 1 |
| 2 | SUGAR (N-ACETYL-D-GLUCOSAMINE) | 2 |
Entities:
Entity 1, Pin1 WW domain mutant 5-1g 34 residues - 4022.546 Da.
| 1 | LYS | LEU | PRO | PRO | GLY | TRP | GLU | LYS | ARG | MET | ||||
| 2 | PHE | ARG | SER | ASN | GLY | THR | VAL | TYR | TYR | PHE | ||||
| 3 | ASN | HIS | ILE | THR | ASN | ALA | SER | GLN | PHE | GLU | ||||
| 4 | ARG | PRO | SER | GLY |
Entity 2, SUGAR (N-ACETYL-D-GLUCOSAMINE) - C8 H15 N O6 - 221.208 Da.
| 1 | NAG |
Samples:
sample_1: Pin WW Domain Peptide 500 uM; sodium phosphate 50 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0.08 M; pH: 6.5; pressure: 1 atm; temperature: 285 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 |
Software:
AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - structure solution
NMR spectrometers:
- Bruker DRX 600 MHz
- Bruker DRX 750 MHz