BMRB Entry 17545
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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/BMR17545
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Title: Structure of the first domain of human PIN1 in complex with a human Smad3 derived peptide. PubMed: 21685363
Deposition date: 2011-03-22 Original release date: 2011-06-23
Authors: Macias, Maria; Aragon, Eric; Goerner, Nina; Zaromytidou, Alexia-Ileana; Xi, Qiaoran; Escobedo, Albert; Massague, Joan
Citation: Aragon, Eric; Goerner, Nina; Zaromytidou, Alexia-Ileana; Xi, Qiaoran; Escobedo, Albert; Massague, Joan; Macias, Maria. "A Smad action turnover switch operated by WW domain readers of a phosphoserine code." Genes Dev. 25, 1275-1288 (2011).
Assembly members:
first domain of human PIN1, polymer, 36 residues, 4231.730 Da.
human Smad3 derived peptide, polymer, 8 residues, 886.891 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):
first domain of human PIN1: KLPPGWEKRMSRSSGRVYYF
NHITNASQWERPSGNS
human Smad3 derived peptide: IPEXPPPG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 65 |
| 15N chemical shifts | 42 |
| 1H chemical shifts | 269 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | PIN1 | 1 |
| 2 | Smad3 | 2 |
Entities:
Entity 1, PIN1 36 residues - 4231.730 Da.
| 1 | LYS | LEU | PRO | PRO | GLY | TRP | GLU | LYS | ARG | MET | ||||
| 2 | SER | ARG | SER | SER | GLY | ARG | VAL | TYR | TYR | PHE | ||||
| 3 | ASN | HIS | ILE | THR | ASN | ALA | SER | GLN | TRP | GLU | ||||
| 4 | ARG | PRO | SER | GLY | ASN | SER |
Entity 2, Smad3 8 residues - 886.891 Da.
| 1 | ILE | PRO | GLU | TPO | PRO | PRO | PRO | GLY |
Samples:
H: PIN1 1 mM; SMAD3 3 mM; sodium phosphate 20 mM; sodium chloride 100 mM; sodium azide 2 mM; H2O 90%; D2O 10%
15N: PIN1, [U-100% 15N], 1 mM; SMAD3 3 mM; sodium phosphate 20 mM; sodium chloride 100 mM; sodium azide 2 mM; H2O 90%; D2O 10%
15N13C: PIN1, [U-100% 13C; U-100% 15N], 1 mM; SMAD3 3 mM; sodium phosphate 20 mM; sodium chloride 100 mM; sodium azide 2 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0.420 M; pH: 7; pressure: 1 atm; temperature: 285 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | H | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | H | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | 15N13C | isotropic | sample_conditions_1 |
| 3D HNCACB | 15N13C | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | 15N | isotropic | sample_conditions_1 |
Software:
CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
XEASY, Bartels et al. - chemical shift assignment
TOPSPIN, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Bruker DRX 600 MHz
Related Database Links:
| BMRB | 16070 16088 19258 19259 25569 |
| PDB | |
| DBJ | BAA87037 BAA87038 BAB22270 BAB22743 BAC35631 |
| EMBL | CAG28582 |
| GB | AAC50492 AAH02899 AAH38254 AAI12584 AAV38138 |
| PRF | 2209428A |
| REF | NP_001029804 NP_001231300 NP_001270625 NP_006212 NP_075860 |
| SP | Q13526 Q4R383 Q5BIN5 Q9QUR7 |
| TPG | DAA28013 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts