MolNFT v1 · #151743 · protein
Crystal structure of P38ALPHA in complex with a reduced photoswitchable 2-azothiazol-based inhibitor (compound 31)
6HWT · Mitogen-activated protein kinase 14: “Crystal structure of P38ALPHA in complex with a reduced photoswitchable 2-azothiazol-based inhibitor…”. X-ray diffraction, 1 ligand (GXH), 6 pockets (best druggability 0.65). MolNFT v1 #151743…
- PDB
- 6HWT
- 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
- GXH
- Pockets
- 6 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 336 | 38% helix, 15% strand | Q16539 |
Ligands and binding sites
- GXH · 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-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
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 | 230 | 0.65 | 0.83 | 28 | BOG |
| 2 | 166 | 0.57 | 0.81 | 28 | GXH |
| 3 | 133 | 0.52 | 0.80 | 21 | BOG |
| 4 | 116 | 0.42 | 0.76 | 18 | empty |
| 5 | 96 | 0.41 | 0.77 | 20 | empty |
Compared structures
- 6HWT · Crystal structure of p38alpha in complex with a reduced photoswitchable… · 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 6HWT · PDBe 6HWT · UniProt Q16539
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