Download MendeleyTargeted Degradation of Pin1 by Protein Destabilizing Compounds
Alboreggia, G., Udompholkul, P., Rodriguez, I., Baggio, C., Blaha, G., Pellecchia, M.To be published.
8VJF
Human R14A Pin1 covalently bound to inhibitor 158D9
- PDB DOI: https://doi.org/10.2210/pdb8VJF/pdb
- Classification: ISOMERASE/INHIBITOR
- Organism(s): Homo sapiens, synthetic construct
- Expression System: Escherichia coli 'BL21-Gold(DE3)pLysS AG
- Mutation(s): Yes
- Deposited: 2024-01-06 Released: 2024-11-06
- Funding Organization(s): National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS), National Institutes of Health/National Cancer Institute (NIH/NCI)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.257
- R-Value Work: 0.214
- R-Value Observed: 0.216
Starting Model: experimental
View more details
wwPDB Validation 3D Report Full Report
This is version 1.0 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 166 | Homo sapiens | Mutation(s): 1 Gene Names: PIN1 EC: 5.2.1.8 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q13526 (Homo sapiens) Explore Q13526 Go to UniProtKB: Q13526 | |||||
PHAROS: Q13526 GTEx: ENSG00000127445 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q13526 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Find similar proteins by: Sequence | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| inhibitor 158D9 | 5 | synthetic construct | Mutation(s): 0 |  | |
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| P33 Query on P33 | C [auth A] | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL C14 H30 O8 XPJRQAIZZQMSCM-UHFFFAOYSA-N |  | ||
| DTT Query on DTT | D [auth A] | 2,3-DIHYDROXY-1,4-DITHIOBUTANE C4 H10 O2 S2 VHJLVAABSRFDPM-IMJSIDKUSA-N |  | ||
| SO4 Query on SO4 | E [auth A], F [auth A], G [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| MTY Query on MTY | B | L-PEPTIDE LINKING | C9 H11 N O3 |  | TYR |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.257
- R-Value Work: 0.214
- R-Value Observed: 0.216
- Space Group: P 31 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 68.867 | α = 90 |
| b = 68.867 | β = 90 |
| c = 78.738 | γ = 120 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| BOS | data collection |
| XDS | data reduction |
| Aimless | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2024-11-06 Deposition Author(s): Rodriguez, I., Blaha, G.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS) | United States | NS107479 |
| National Institutes of Health/National Cancer Institute (NIH/NCI) | United States | CA168517 |
| National Institutes of Health/National Cancer Institute (NIH/NCI) | United States | CA285114 |
Revision History (Full details and data files)
- Version 1.0: 2024-11-06
Type: Initial release
