MolNFT v1 · #25989 · protein
Fragment based P38 inhibitors
1WBO · Mitogen-activated protein kinase 14: “Fragment based P38 inhibitors”. X-ray diffraction, 1 ligand (2CH), 6 pockets (best druggability 0.65). MolNFT v1 #25989 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1WBO
- Type
- protein
- Length
- 351 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 14
- EC
- 2.7.1.37
- UniProt
- Q16539
- Ligands
- 2CH
- Pockets
- 6 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.1.37) | protein | 351 | 37% helix, 15% strand | Q16539 |
Ligands and binding sites
- 2CH · 2-chlorophenol · ligand · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 417 | 0.65 | 0.78 | 45 | 2CH |
| 2 | 126 | 0.64 | 0.87 | 20 | empty |
| 3 | 213 | 0.56 | 0.79 | 31 | empty |
| 4 | 157 | 0.46 | 0.76 | 21 | empty |
| 5 | 140 | 0.44 | 0.76 | 25 | empty |
Compared structures
- 1WBO · fragment based p38 inhibitors · 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 1WBO · PDBe 1WBO · UniProt Q16539
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