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Fragment based P38 inhibitors
Analyse Fragment based P38 inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1WBN
- Type
- protein
- Length
- 351 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 14
- EC
- 2.7.1.37
- UniProt
- Q16539
- Ligands
- L09
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.1.37) | protein | 351 | 40% helix, 15% strand | Q16539 |
Ligands and binding sites
- L09 · N-(3-tert-butyl-1H-pyrazol-5-yl)-N'-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 685 | 0.77 | 0.82 | 60 | L09 |
| 2 | 268 | 0.55 | 0.76 | 42 | empty |
| 3 | 78 | 0.32 | 0.74 | 20 | empty |
| 4 | 61 | 0.31 | 0.75 | 16 | empty |
Compared structures
- 1WBN · fragment based p38 inhibitors · 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 1WBN · PDBe 1WBN · UniProt Q16539
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