MolNFT v1 · #90878 · protein
Human P38 alpha MAPK in complex with a pyridazine based inhibitor
4EWQ · Mitogen-activated protein kinase 14: “Human P38 alpha MAPK in complex with a pyridazine based inhibitor”. X-ray diffraction, 4 ligands (MWL, GG5, ZN), 4 pockets (best druggability 0.76). MolNFT v1 #90878 on GenesisL1: 3D structure…
- PDB
- 4EWQ
- 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
- UniProt
- Q16539
- Ligands
- MWL, GG5, ZN, CL
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 347 | 39% helix, 16% strand | Q16539 |
Ligands and binding sites
- MWL · 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine · ligand · 2 copies · chains A
- GG5 · 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine · ligand · chains A
- ZN · Zinc ion · metal · chains A
- CL · Chloride ion · ion · chains A
- BME · Beta-mercaptoethanol · additive · chains A
- GOL · Glycerol · additive · chains A
- ACT · Acetate ion · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 685 | 0.76 | 0.81 | 65 | MWL |
| 2 | 108 | 0.66 | 0.89 | 21 | GG5 |
| 3 | 293 | 0.54 | 0.75 | 53 | ACT |
| 4 | 59 | 0.29 | 0.74 | 14 | empty |
Modifications
Observed in the structure: 1 covalent, 1 modified (additive adduct, phosphorylation).
Compared structures
- 4EWQ · Human p38 alpha MAPK in complex with a pyridazine based inhibitor · 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 4EWQ · PDBe 4EWQ · UniProt Q16539
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