Download MendeleyIdentification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening
Nakanishi, I., Murata, K., Nagata, N., Kurono, M., Kinoshita, T., Yasue, M., Miyazaki, T., Hirasawa, A., Tsujimoto, G., Kitaura, K.To be published.
3WIL
Crystal structure of the CK2alpha/compound3 complex
- PDB DOI: https://doi.org/10.2210/pdb3WIL/pdb
- Classification: TRANSFERASE/TRANSFERASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2013-09-18 Released: 2014-09-24
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.90 Å
- R-Value Free: 0.281
- R-Value Work: 0.204
- R-Value Observed: 0.212
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 |
| Casein kinase II subunit alpha | 340 | Homo sapiens | Mutation(s): 0 Gene Names: CSNK2A1, CK2A1 EC: 2.7.11.1 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P68400 (Homo sapiens) Explore P68400 Go to UniProtKB: P68400 | |||||
PHAROS: P68400 GTEx: ENSG00000101266 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P68400 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| LCD Query on LCD | B [auth A] | {[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid C19 H16 O7 OYUZJJUVKBNAII-IUXPMGMMSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.90 Å
- R-Value Free: 0.281
- R-Value Work: 0.204
- R-Value Observed: 0.212
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 48.092 | α = 90 |
| b = 78.991 | β = 90 |
| c = 82.518 | γ = 90 |
| Software Name | Purpose |
|---|---|
| AMoRE | phasing |
| REFMAC | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2014-09-24 Deposition Author(s): Kinoshita, T., Nakanishi, I.
Revision History (Full details and data files)
- Version 1.0: 2014-09-24
Type: Initial release - Version 1.1: 2023-11-08
Changes: Data collection, Database references, Derived calculations, Refinement description
