MolNFT v1 · #29053 · protein
Crystal structure analysis of inactive P38 kinase domain in complex with a monocyclic pyrazolone inhibitor
1YWR · Mitogen-activated protein kinase 14: “Crystal structure analysis of inactive P38 kinase domain in complex with a monocyclic pyrazolone inhibitor”. X-ray diffraction, 1 ligand (LI9), 5 pockets (best druggability 0.70). MolNFT v1…
- PDB
- 1YWR
- Type
- protein
- Length
- 338 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
- P47811
- Ligands
- LI9
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.1.37) | protein | 338 | 38% helix, 16% strand | P47811 |
Ligands and binding sites
- LI9 · 4-(4-fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 357 | 0.70 | 0.82 | 43 | LI9 |
| 2 | 130 | 0.69 | 0.89 | 20 | empty |
| 3 | 59 | 0.34 | 0.78 | 18 | empty |
| 4 | 88 | 0.34 | 0.74 | 17 | empty |
| 5 | 73 | 0.33 | 0.75 | 17 | empty |
Compared structures
- 1YWR · Crystal Structure Analysis of inactive P38 kinase domain in complex with a Monocyclic… · the same entry in another collection · chain A against A, TM-score 1.00
- P47811 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 14 (P47811) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P47811
- Elsewhere: RCSB PDB 1YWR · PDBe 1YWR · UniProt P47811
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.