BMRB Entry 18501
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR18501
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Title: NEDD4L WW2 domain in complex with a Smad7 derived peptide. PubMed: 22921829
Deposition date: 2012-06-04 Original release date: 2012-11-19
Authors: Macias, Maria; Aragon, Eric; Goerner, Nina; Xi, Qiaoran; Lopes, Tiago; Gao, Sheng; Massague, Joan
Citation: Aragon, Eric; Goerner, Nina; Xi, Qiaoran; Gomes, Tiago; Gao, Sheng; Massague, Joan; Macias, Maria. "Structural Basis for the Versatile Interactions of Smad7 with Regulator WW Domains in TGF-beta Pathways" Structure 20, 1726-1736 (2012).
Assembly members:
NEDD4LWW2, polymer, 34 residues, 3966.401 Da.
SMAD7, polymer, 15 residues, 1778.969 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):
NEDD4LWW2: PGLPSGWEERKDAKGRTYYV
NHNNRTTTWTRPIG
SMAD7: ELESPPPPYSRYPMD
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 327 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | NEDD4LWW2 domain | 1 |
| 2 | Smad7 derived peptide | 2 |
Entities:
Entity 1, NEDD4LWW2 domain 34 residues - 3966.401 Da.
| 1 | PRO | GLY | LEU | PRO | SER | GLY | TRP | GLU | GLU | ARG | ||||
| 2 | LYS | ASP | ALA | LYS | GLY | ARG | THR | TYR | TYR | VAL | ||||
| 3 | ASN | HIS | ASN | ASN | ARG | THR | THR | THR | TRP | THR | ||||
| 4 | ARG | PRO | ILE | GLY |
Entity 2, Smad7 derived peptide 15 residues - 1778.969 Da.
| 1 | GLU | LEU | GLU | SER | PRO | PRO | PRO | PRO | TYR | SER | ||||
| 2 | ARG | TYR | PRO | MET | ASP |
Samples:
Homonuclear: NEDD4LWW2 1 mM; SMAD7 2 mM; TRIS, [U-100% 2H], 20 mM; sodium chloride 100 mM; H2O 90%; D2O 10%
15N13C: NEDD4LWW2, [U-100% 13C; U-100% 15N], 1 mM; SMAD7 3 mM; TRIS, [U-100% 2H], 20 mM; sodium chloride 100 mM; H2O 90%; D2O 10%
sample_conditions_1: pH: 7.2; pressure: 1 atm; temperature: 285 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | 15N13C | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | Homonuclear | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | Homonuclear | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | 15N13C | isotropic | sample_conditions_1 |
| 3D HNCACB | 15N13C | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
CARA, Keller and Wuthrich - chemical shift assignment, peak picking
CNSSOLVE, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
NMR spectrometers:
- Bruker Avance 600 MHz