MolNFT v1 · #91326 · protein
Human P38 alpha mitogen-activated kinase in complex with SB239063
4FA2 · Mitogen-activated protein kinase 14: “Human P38 alpha mitogen-activated kinase in complex with SB239063”. X-ray diffraction, 2 ligands (GG5, SB0), 6 pockets (best druggability 0.67). MolNFT v1 #91326 on GenesisL1: 3D structure…
- PDB
- 4FA2
- 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, SB0
- Pockets
- 6 · best druggability 0.67
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 · chains A
- SB0 · trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol · ligand · chains A
- EDO · 1,2-ethanediol · additive · chains A
- BME · Beta-mercaptoethanol · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 254 | 0.67 | 0.83 | 30 | SB0, EDO |
| 2 | 113 | 0.66 | 0.89 | 19 | GG5 |
| 3 | 266 | 0.53 | 0.76 | 44 | empty |
| 4 | 164 | 0.52 | 0.79 | 28 | empty |
| 5 | 52 | 0.27 | 0.74 | 14 | empty |
Modifications
Observed in the structure: 1 covalent (additive adduct).
Compared structures
- 4FA2 · Human P38 alpha Mitogen-Activated Kinase In Complex With SB239063 · 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 4FA2 · PDBe 4FA2 · UniProt Q16539
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