6HWU
Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2)
- PDB DOI: https://doi.org/10.2210/pdb6HWU/pdb
- Classification: TRANSFERASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2018-10-15 Released: 2019-04-17
- Funding Organization(s): German Federal Ministry for Education and Research
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.247
- R-Value Work: 0.191
- R-Value Observed: 0.193
This is version 1.3 of the entry. See complete history.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Mitogen-activated protein kinase 14 | 362 | Homo sapiens | Mutation(s): 0 Gene Names: MAPK14, CSBP, CSBP1, CSBP2, CSPB1, MXI2, SAPK2A EC: 2.7.11.24 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q16539 (Homo sapiens) Explore Q16539 Go to UniProtKB: Q16539 | |||||
PHAROS: Q16539 GTEx: ENSG00000112062 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q16539 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| GE5 (Subject of Investigation/LOI) Query on GE5 | E [auth A] | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide C31 H26 F N5 O3 S OCIGBTIRVZOQBN-BSRQYYOTSA-N |  | ||
| BOG Query on BOG | B [auth A], C [auth A], D [auth A] | octyl beta-D-glucopyranoside C14 H28 O6 HEGSGKPQLMEBJL-RKQHYHRCSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.247
- R-Value Work: 0.191
- R-Value Observed: 0.193
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 66.67 | α = 90 |
| b = 74.69 | β = 90 |
| c = 77.24 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| XSCALE | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2019-04-17 Deposition Author(s): Mueller, M.P., Rauh, D.
| Funding Organization | Location | Grant Number |
|---|---|---|
| German Federal Ministry for Education and Research | Germany | BMBF 01GS08104 |
| German Federal Ministry for Education and Research | Germany | 01ZX1303C |
Revision History (Full details and data files)
- Version 1.0: 2019-04-17
Type: Initial release - Version 1.1: 2019-06-19
Changes: Data collection, Database references - Version 1.2: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary - Version 1.3: 2024-01-24
Changes: Data collection, Database references, Refinement description, Structure summary
