Research workbench
Crystal structure of P38A mitogen-activated protein kinase in complex with a pyrazolopyridinone 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
- 3GFE
- Type
- protein
- Length
- 352 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 14
- EC
- 2.7.11.24
- UniProt
- Q16539
- Ligands
- P37
- Pockets
- 6 · best druggability 0.66
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 2.7.11.24) | protein | 352 | 38% helix, 16% strand | Q16539 |
Ligands and binding sites
- P37 · N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 343 | 0.66 | 0.81 | 40 | P37 |
| 2 | 157 | 0.58 | 0.83 | 24 | empty |
| 3 | 172 | 0.52 | 0.78 | 19 | empty |
| 4 | 63 | 0.39 | 0.80 | 12 | empty |
| 5 | 87 | 0.34 | 0.74 | 15 | empty |
Compared structures
- 3GFE · 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 3GFE · PDBe 3GFE · UniProt Q16539
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