MolNFT v1 · #62216 · protein
Crystal structure of P38 kinase in complex with a biaryl amide inhibitor
3E93 · Mitogen-activated protein kinase 14: “Crystal structure of P38 kinase in complex with a biaryl amide inhibitor”. X-ray diffraction, 1 ligand (19B), 5 pockets (best druggability 0.73). MolNFT v1 #62216 on GenesisL1: 3D structure…
- PDB
- 3E93
- 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
- 19B
- Pockets
- 5 · best druggability 0.73
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 | 347 | 41% helix, 16% strand | Q16539 |
Ligands and binding sites
- 19B · 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide · ligand · chains A
- GOL · Glycerol · additive · 3 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 516 | 0.73 | 0.82 | 57 | 19B |
| 2 | 109 | 0.40 | 0.75 | 17 | empty |
| 3 | 89 | 0.39 | 0.77 | 21 | empty |
| 4 | 57 | 0.30 | 0.75 | 14 | empty |
| 5 | 57 | 0.27 | 0.73 | 15 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 3E93 · Crystal Structure of P38 Kinase in Complex with A Biaryl Amide 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 3E93 · PDBe 3E93 · UniProt Q16539
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