Download MendeleyThe covalent coordination of cyclohexenone inhibitors in the MAP kinase docking groove
Poti, A., Sok, P., Remenyi, A.To be published.
8R5E
JNK1 covalently bound to RU77 cyclohexenone based inhibitor
- PDB DOI: https://doi.org/10.2210/pdb8R5E/pdb
- Classification: SIGNALING PROTEIN
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2023-11-16 Released: 2024-11-27
- Funding Organization(s): Hungarian National Research, Development and Innovation Office
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.222
- R-Value Work: 0.174
- R-Value Observed: 0.177
Starting Model: experimental
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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 |
| Mitogen-activated protein kinase 8 | 366 | Homo sapiens | Mutation(s): 1 Gene Names: MAPK8, JNK1, PRKM8, SAPK1, SAPK1C EC: 2.7.11.24 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P45983 (Homo sapiens) Go to UniProtKB: P45983 | |||||
PHAROS: P45983 GTEx: ENSG00000107643 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P45983-3 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| ANP Query on ANP | C [auth A] | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10 H17 N6 O12 P3 PVKSNHVPLWYQGJ-KQYNXXCUSA-N |  | ||
| Y6K (Subject of Investigation/LOI) Query on Y6K | D [auth A] | ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate C16 H22 O5 ILHZGEBKECHEND-UVWXRNBGSA-N |  | ||
| GOL Query on GOL | E [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| MG Query on MG | B [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.222
- R-Value Work: 0.174
- R-Value Observed: 0.177
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 65.341 | α = 90 |
| b = 75.249 | β = 90 |
| c = 82.869 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| STARANISO | data scaling |
| XDS | data reduction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2024-11-27 Deposition Author(s): Sok, P., Poti, A., Remenyi, A.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Hungarian National Research, Development and Innovation Office | Hungary | KKP 126963 |
Revision History (Full details and data files)
- Version 1.0: 2024-11-27
Type: Initial release
