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Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazi inhibitor
Analyse Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3U8W
- Type
- protein
- Length
- 349 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.15
- Source
- Homo sapiens
- Molecule
- Mitogen-activated protein kinase 14
- EC
- 2.7.11.24
- UniProt
- Q16539
- Ligands
- 09J
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · resolution 2.15 · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 349 | 41% helix, 16% strand | Q16539 |
Ligands and binding sites
- 09J · 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 333 | 0.68 | 0.82 | 36 | 09J |
| 2 | 153 | 0.46 | 0.76 | 26 | empty |
| 3 | 133 | 0.43 | 0.76 | 23 | empty |
| 4 | 81 | 0.35 | 0.75 | 18 | empty |
Compared structures
- 3U8W · Crystal structure of P38A mitogen-activated protein kinase in complex with a… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q16539
- Elsewhere: RCSB PDB 3U8W · PDBe 3U8W · UniProt Q16539
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