3ZS5
Structural basis for kinase selectivity of three clinical p38alpha inhibitors
- PDB DOI: https://doi.org/10.2210/pdb3ZS5/pdb
- Classification: TRANSFERASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2011-06-23 Released: 2012-07-04
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.215
- R-Value Work: 0.184
- R-Value Observed: 0.186
This is version 1.5 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 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 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| SB2 Query on SB2 | B [auth A] | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE C21 H16 F N3 O S CDMGBJANTYXAIV-MHZLTWQESA-N |  | ||
| BOG Query on BOG | C [auth A], G [auth A] | octyl beta-D-glucopyranoside C14 H28 O6 HEGSGKPQLMEBJL-RKQHYHRCSA-N |  | ||
| EDO Query on EDO | D [auth A], E [auth A], F [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.215
- R-Value Work: 0.184
- R-Value Observed: 0.186
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 67.492 | α = 90 |
| b = 70.036 | β = 90 |
| c = 75.01 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| MOSFLM | data reduction |
| SCALA | data scaling |
| REFMAC | phasing |
Entry History
Deposition Data
- Released Date: 2012-07-04 Deposition Author(s): Azevedo, R., van Zeeland, M., Raaijmakers, H.C.A., Kazemier, B., Oubrie, A.
Revision History (Full details and data files)
- Version 1.0: 2012-07-04
Type: Initial release - Version 1.1: 2012-07-25
Changes: Database references - Version 1.2: 2012-08-15
Changes: Database references - Version 1.3: 2018-02-07
Changes: Database references, Structure summary - Version 1.4: 2019-05-08
Changes: Data collection, Experimental preparation - Version 1.5: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Other, Structure summary
