Download MendeleyCrystal Structure of TTK kinase domain with an inhibitor: 401498
Qiu, W., Plotnikova, O., Feher, M., Awrey, D.E., Chirgadze, N.Y.To be published.
4O6L
Crystal Structure of TTK kinase domain with an inhibitor: 401498 (N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide)
- PDB DOI: https://doi.org/10.2210/pdb4O6L/pdb
- Classification: TRANSFERASE/TRANSFERASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2013-12-22 Released: 2014-12-24
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.38 Å
- R-Value Free: 0.250
- R-Value Work: 0.210
- R-Value Observed: 0.211
This is version 1.1 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 |
| Dual specificity protein kinase TTK | 281 | Homo sapiens | Mutation(s): 0 Gene Names: TTK, MPS1, MPS1L1 EC: 2.7.12.1 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P33981 (Homo sapiens) Explore P33981 Go to UniProtKB: P33981 | |||||
PHAROS: P33981 GTEx: ENSG00000112742 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P33981 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 2QK Query on 2QK | C [auth A], E [auth B] | N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide C29 H31 Cl N4 O2 XEADJJXUBNVGAN-AREMUKBSSA-N |  | ||
| GOL Query on GOL | D [auth A], F [auth B] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| Modified Residues 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| SEP Query on SEP | A, B | L-PEPTIDE LINKING | C3 H8 N O6 P |  | SER |
| TPO Query on TPO | A, B | L-PEPTIDE LINKING | C4 H10 N O6 P |  | THR |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.38 Å
- R-Value Free: 0.250
- R-Value Work: 0.210
- R-Value Observed: 0.211
- Space Group: C 1 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 153.232 | α = 90 |
| b = 70.26 | β = 133.14 |
| c = 106.889 | γ = 90 |
| Software Name | Purpose |
|---|---|
| JDirector | data collection |
| PHASER | phasing |
| PHENIX | refinement |
| XDS | data reduction |
| XDS | data scaling |
Entry History
Deposition Data
- Released Date: 2014-12-24 Deposition Author(s): Qiu, W., Plotnikova, O., Feher, M., Awrey, D.E., Chirgadze, N.Y.
Revision History (Full details and data files)
- Version 1.0: 2014-12-24
Type: Initial release - Version 1.1: 2024-11-20
Changes: Data collection, Database references, Derived calculations, Structure summary
