Research workbench
Two classes of P38ALPHA MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes
Analyse Two classes of P38ALPHA MAP kinase inhibitors having a common diphenylether… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1ZZ2
- Type
- protein
- Length
- 337 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
- B11
- Pockets
- 4 · 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 2.7.1.37) | protein | 337 | 41% helix, 16% strand | Q16539 |
Ligands and binding sites
- B11 · N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide · ligand · chains A
- BOG · octyl beta-D-glucopyranoside · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 366 | 0.68 | 0.81 | 46 | B11 |
| 2 | 149 | 0.58 | 0.83 | 24 | BOG |
| 3 | 114 | 0.41 | 0.75 | 16 | empty |
| 4 | 52 | 0.29 | 0.75 | 17 | empty |
Compared structures
- 1ZZ2 · Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but… · 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 1ZZ2 · PDBe 1ZZ2 · UniProt Q16539
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