Research workbench
P38ALPHA MAP kinase bound to cmpd 22
Analyse P38ALPHA MAP kinase bound to cmpd 22 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4AA4
- Type
- protein
- Length
- 347 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, 2.7.1.37
- UniProt
- Q16539
- Ligands
- QC0
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24, 2.7.1.37) | protein | 347 | 36% helix, 16% strand | Q16539 |
Ligands and binding sites
- QC0 · N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]furan-3-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 279 | 0.67 | 0.82 | 34 | QC0 |
| 2 | 269 | 0.53 | 0.75 | 39 | empty |
| 3 | 75 | 0.35 | 0.76 | 13 | empty |
Compared structures
- 4AA4 · P38ALPHA MAP kinase bound to cmpd 22 · 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 4AA4 · PDBe 4AA4 · UniProt Q16539
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