MolNFT v1 · #151745 · protein
Crystal structure of P38ALPHA in complex with a photoswitchable 2- azoimidazol-based inhibitor (compound 3)
6HWV · Mitogen-activated protein kinase 14: “Crystal structure of P38ALPHA in complex with a photoswitchable 2- azoimidazol-based inhibitor (compound 3)”. X-ray diffraction, 1 ligand (GEW), 5 pockets (best druggability 0.65). MolNFT v1…
- PDB
- 6HWV
- Type
- protein
- Length
- 336 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
- GEW
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 336 | 39% helix, 16% strand | Q16539 |
Ligands and binding sites
- GEW · 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide · ligand · chains A
- BOG · octyl beta-D-glucopyranoside · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 358 | 0.65 | 0.80 | 48 | BOG, GEW |
| 2 | 232 | 0.64 | 0.82 | 30 | BOG |
| 3 | 135 | 0.43 | 0.76 | 25 | empty |
| 4 | 77 | 0.38 | 0.77 | 23 | empty |
| 5 | 86 | 0.38 | 0.76 | 19 | empty |
Compared structures
- 6HWV · Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based… · 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 6HWV · PDBe 6HWV · UniProt Q16539
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