BMRB Entry 51043
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51043
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
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Title: WT Pin1 with 5x FFpSPR ligand PubMed: 35927276
Deposition date: 2021-07-29 Original release date: 2022-08-11
Authors: Born, Alexandra; Henen, Morkos; Vogeli, Beat
Citation: Born, Alexandra; Soetbeer, Janne; Henen, Morkos; Breitgoff, Frauke; Nichols, Parker; Jeschke, Gunnar; Vogeli, Beat. "Ligand-specific conformational change drives interdomain allostery in Pin1" Nat. Commun. 13, 4546-4546 (2022).
Assembly members:
entity_1, polymer, 163 residues, 18243 Da.
entity_2, polymer, 5 residues, 774 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 Vector: pet28a
Entity Sequences (FASTA):
entity_1: MADEEKLPPGWEKRMSRSSG
RVYYFNHITNASQWERPSGN
SSSGGKNGQGEPARVRCSHL
LVKHSQSRRPSSWRQEKITR
TKEEALELINGYIQKIKSGE
EDFESLASQFSDCSSAKARG
DLGAFSRGQMQKPFEDASFA
LRTGEMSGPVFTDSGIHIIL
RTE
entity_2: FFXPR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 475 |
| 15N chemical shifts | 168 |
| 1H chemical shifts | 1068 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Pin1 | 1 |
| 2 | FFpSPR | 2 |
Entities:
Entity 1, Pin1 163 residues - 18243 Da.
Starting at 1, should be 163 amino acids long
| 1 | MET | ALA | ASP | GLU | GLU | LYS | LEU | PRO | PRO | GLY | ||||
| 2 | TRP | GLU | LYS | ARG | MET | SER | ARG | SER | SER | GLY | ||||
| 3 | ARG | VAL | TYR | TYR | PHE | ASN | HIS | ILE | THR | ASN | ||||
| 4 | ALA | SER | GLN | TRP | GLU | ARG | PRO | SER | GLY | ASN | ||||
| 5 | SER | SER | SER | GLY | GLY | LYS | ASN | GLY | GLN | GLY | ||||
| 6 | GLU | PRO | ALA | ARG | VAL | ARG | CYS | SER | HIS | LEU | ||||
| 7 | LEU | VAL | LYS | HIS | SER | GLN | SER | ARG | ARG | PRO | ||||
| 8 | SER | SER | TRP | ARG | GLN | GLU | LYS | ILE | THR | ARG | ||||
| 9 | THR | LYS | GLU | GLU | ALA | LEU | GLU | LEU | ILE | ASN | ||||
| 10 | GLY | TYR | ILE | GLN | LYS | ILE | LYS | SER | GLY | GLU | ||||
| 11 | GLU | ASP | PHE | GLU | SER | LEU | ALA | SER | GLN | PHE | ||||
| 12 | SER | ASP | CYS | SER | SER | ALA | LYS | ALA | ARG | GLY | ||||
| 13 | ASP | LEU | GLY | ALA | PHE | SER | ARG | GLY | GLN | MET | ||||
| 14 | GLN | LYS | PRO | PHE | GLU | ASP | ALA | SER | PHE | ALA | ||||
| 15 | LEU | ARG | THR | GLY | GLU | MET | SER | GLY | PRO | VAL | ||||
| 16 | PHE | THR | ASP | SER | GLY | ILE | HIS | ILE | ILE | LEU | ||||
| 17 | ARG | THR | GLU |
Entity 2, FFpSPR 5 residues - 774 Da.
phosphorylated serine (pS) at position X
| 1 | PHE | PHE | SEP | PRO | ARG |
Samples:
sample_1: Pin1, [U-99% 13C; U-99% 15N], 600 uM; FFpSPR 3.6 mM; DTT 5 mM; sodium phosphate 20 mM; sodium chloride 50 mM; sodium azide 0.03%
sample_conditions_1: ionic strength: 0.05 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 15N-separated NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 13C-separated NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR v2.4.2 - chemical shift assignment
NMR spectrometers:
- Varian INOVA 900 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts