BMRB Entry 19259
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19259
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Title: Pin1 WW domain phospho-mimic S16E PubMed: 23968199
Deposition date: 2013-05-22 Original release date: 2014-04-07
Authors: Luh, Laura; Kirchner, Donata; Loehr, Frank; Haensel, Robert; Doetsch, Volker
Citation: Luh, Laura; Hansel, Robert; Lohr, Frank; Kirchner, Donata; Krauskopf, Katharina; Pitzius, Susanne; Schafer, Birgit; Tufar, Peter; Corbeski, Ivan; Guntert, Peter; Dotsch, Volker. "Molecular crowding drives active Pin1 into nonspecific complexes with endogenous proteins prior to substrate recognition" J. Am. Chem. Soc. 135, 13796-13803 (2013).
Assembly members:
Pin1, polymer, 43 residues, 5085.650 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):
Pin1: GLEHMADEEKLPPGWEKRME
RSSGRVYYFNHITNASQWER
PSG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 182 |
| 15N chemical shifts | 39 |
| 1H chemical shifts | 275 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Pin1 | 1 |
Entities:
Entity 1, Pin1 43 residues - 5085.650 Da.
| 1 | GLY | LEU | GLU | HIS | MET | ALA | ASP | GLU | GLU | LYS | ||||
| 2 | LEU | PRO | PRO | GLY | TRP | GLU | LYS | ARG | MET | GLU | ||||
| 3 | ARG | SER | SER | GLY | ARG | VAL | TYR | TYR | PHE | ASN | ||||
| 4 | HIS | ILE | THR | ASN | ALA | SER | GLN | TRP | GLU | ARG | ||||
| 5 | PRO | SER | GLY |
Samples:
sample_1: Pin1 mM; HEPES 25 mM; sodium chloride 50 mM; DTT 1 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0.05 M; pH: 7.5; pressure: 1 atm; temperature: 291 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
SPARKY, Goddard - chemical shift assignment, data analysis, peak picking
TOPSPIN, Bruker Biospin - processing
TALOS, Cornilescu, Delaglio and Bax - geometry optimization
OPAL, Luginbuhl, Guntert, Billeter and Wuthrich - refinement
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 600 MHz
Related Database Links:
| BMRB | 16070 16088 17545 19258 25569 |
| PDB | |
| DBJ | BAA87037 BAA87038 BAB22270 BAB22743 BAC35631 |
| EMBL | CAG28582 |
| GB | AAC50492 AAH02899 AAH38254 AAI12584 AAV38138 |
| PRF | 2209428A |
| REF | NP_001029804 NP_001231300 NP_006212 NP_075860 XP_001099116 |
| SP | Q13526 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