Download MendeleyThe Discovery and Synthesis of Selective Dfg-Out Tak-1 Inhibitors
Green, M.P., Bell, A., Bess, K., Brown, D.G., Campany, K., Dodd, P., Hewson, C., Hughes, S.J., Kilty, I., Phillips, C., Smith, R.T., Hoorn, W.V., Jones, L.To be published.
2YIY
Crystal structure of compound 8 bound to TAK1-TAB
- PDB DOI: https://doi.org/10.2210/pdb2YIY/pdb
- Classification: TRANSFERASE/TRANSFERASE ACTIVATOR
- Organism(s): Homo sapiens
- Expression System: Trichoplusia ni
- Mutation(s): No
- Deposited: 2011-05-17 Released: 2012-05-23
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.49 Å
- R-Value Free: 0.245
- R-Value Work: 0.188
- R-Value Observed: 0.191
This is version 1.2 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 |
| MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 7, TGF-BETA-ACTIVATED KINASE 1 AND MAP3K7-BINDING PROTEIN 1 | 307 | Homo sapiens | Mutation(s): 0 EC: 2.7.11.25 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q15750 (Homo sapiens) Explore Q15750 Go to UniProtKB: Q15750 | |||||
PHAROS: Q15750 GTEx: ENSG00000100324 | |||||
Find proteins for O43318 (Homo sapiens) Explore O43318 Go to UniProtKB: O43318 | |||||
PHAROS: O43318 GTEx: ENSG00000135341 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Groups | O43318Q15750 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| YIY Query on YIY | B [auth A] | (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA C25 H24 F N5 O2 VWGLIDHWYMNSEW-BYNJWEBRSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.49 Å
- R-Value Free: 0.245
- R-Value Work: 0.188
- R-Value Observed: 0.191
- Space Group: I 2 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 58.401 | α = 90 |
| b = 133.422 | β = 90 |
| c = 145.769 | γ = 90 |
| Software Name | Purpose |
|---|---|
| BUSTER | refinement |
| MOSFLM | data reduction |
| SCALA | data scaling |
| MOLREP | phasing |
Entry History
Deposition Data
- Released Date: 2012-05-23 Deposition Author(s): Brown, D.G., Phillips, C.
Revision History (Full details and data files)
- Version 1.0: 2012-05-23
Type: Initial release - Version 1.1: 2019-03-27
Changes: Data collection, Other, Source and taxonomy - Version 1.2: 2023-12-20
Changes: Data collection, Database references, Derived calculations, Other, Refinement description
