MolNFT v1 · #66398 · protein
Crystal structure of human P38ALPHA complexed with a pyrimidopyridazinone compound
3HP5 · Mitogen-activated protein kinase 14: “Crystal structure of human P38ALPHA complexed with a pyrimidopyridazinone compound”. X-ray diffraction, 2 ligands (I46, 52P), 4 pockets (best druggability 0.68). MolNFT v1 #66398 on GenesisL1…
- PDB
- 3HP5
- Type
- protein
- Length
- 330 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
- I46, 52P
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 330 | 41% helix, 15% strand | Q16539 |
Ligands and binding sites
- I46 · 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine · ligand · 2 copies · chains A
- 52P · 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one · ligand · 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 | 140 | 0.68 | 0.88 | 20 | I46 |
| 2 | 324 | 0.66 | 0.81 | 40 | 52P |
| 3 | 65 | 0.32 | 0.75 | 19 | empty |
| 4 | 80 | 0.31 | 0.73 | 17 | empty |
Compared structures
- 3HP5 · Crystal Structure of Human p38alpha complexed with a pyrimidopyridazi compound · 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 3HP5 · PDBe 3HP5 · UniProt Q16539
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