Download MendeleyAntitumor Activity and Safety of the Pan-TRK, ROS1, and ALK inhibitor Entrectinib (RXDX-101): Combined Results from Two Phase I Trials
Drilon, A.To be published.
5KVT
THE STRUCTURE OF TRKA KINASE DOMAIN BOUND TO THE INHIBITOR ENTRECTINIB
- PDB DOI: https://doi.org/10.2210/pdb5KVT/pdb
- Classification: TRANSFERASE/TRANSFERASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Spodoptera frugiperda
- Mutation(s): No
- Deposited: 2016-07-15 Released: 2017-12-27
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.45 ?
- R-Value Free: 0.239
- R-Value Work: 0.192
- R-Value Observed: 0.195
Starting Model: experimental
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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 |
| High affinity nerve growth factor receptor | 293 | Homo sapiens | Mutation(s): 0 Gene Names: NTRK1, MTC, TRK, TRKA EC: 2.7.10.1 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P04629 (Homo sapiens) Explore P04629 Go to UniProtKB: P04629 | |||||
PHAROS: P04629 GTEx: ENSG00000198400 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P04629 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| YMX Query on YMX | B [auth A] | Entrectinib C31 H34 F2 N6 O2 HAYYBYPASCDWEQ-UHFFFAOYSA-N |  | ||
| GOL Query on GOL | C [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.45 ?
- R-Value Free: 0.239
- R-Value Work: 0.192
- R-Value Observed: 0.195
- Space Group: P 64
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 75.9 | ¦Á = 90 |
| b = 75.9 | ¦Â = 90 |
| c = 111.74 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| iMOSFLM | data reduction |
| SCALA | data scaling |
| BALBES | phasing |
Entry History
Deposition Data
- Released Date: 2017-12-27 Deposition Author(s): Jin, L., Yan, S., Wei, G., Li, G., Harris, J., Vernier, J.-M.
Revision History (Full details and data files)
- Version 1.0: 2017-12-27
Type: Initial release - Version 1.1: 2023-10-04
Changes: Data collection, Database references, Derived calculations, Refinement description
