MolNFT v1 · #91322 · protein
Human P38 alpha MAPK in complex with a novel and selective small molecule inhibitor
4F9Y · Mitogen-activated protein kinase 14: “Human P38 alpha MAPK in complex with a novel and selective small molecule inhibitor”. X-ray diffraction, 2 ligands (GG5, LM3), 5 pockets (best druggability 0.68). MolNFT v1 #91322 on GenesisL1…
- PDB
- 4F9Y
- Type
- protein
- Length
- 339 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
- GG5, LM3
- Pockets
- 5 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 339 | 41% helix, 16% strand | Q16539 |
Ligands and binding sites
- GG5 · 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine · ligand · 2 copies · chains A
- LM3 · N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-amine · ligand · chains A
- BME · Beta-mercaptoethanol · additive · 2 copies · 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
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 | 401 | 0.68 | 0.80 | 39 | LM3, PEG |
| 2 | 126 | 0.65 | 0.87 | 20 | GG5 |
| 3 | 161 | 0.46 | 0.76 | 32 | empty |
| 4 | 99 | 0.35 | 0.73 | 17 | empty |
| 5 | 68 | 0.32 | 0.74 | 15 | empty |
Modifications
Observed in the structure: 2 covalent (additive adduct).
Compared structures
- 4F9Y · Human P38 alpha MAPK In Complex With a Novel and Selective Small Molecule 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 4F9Y · PDBe 4F9Y · UniProt Q16539
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