MolNFT v1 · #66277 · protein
Crystal structure of human P38ALPHA complexed with pH-797804
3HLL · Mitogen-activated protein kinase 14: “Crystal structure of human P38ALPHA complexed with pH-797804”. X-ray diffraction, 3 ligands (I45, I46, PO2), 6 pockets (best druggability 0.70). MolNFT v1 #66277 on GenesisL1: 3D structure…
- PDB
- 3HLL
- 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
- 2.7.11.24
- UniProt
- Q16539
- Ligands
- I45, I46, PO2
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 337 | 40% helix, 16% strand | Q16539 |
Ligands and binding sites
- I45 · 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide · ligand · chains A
- I46 · 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine · ligand · chains A
- PO2 · Hypophosphite · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 302 | 0.70 | 0.84 | 37 | I45 |
| 2 | 117 | 0.65 | 0.88 | 20 | I46 |
| 3 | 103 | 0.38 | 0.75 | 14 | empty |
| 4 | 74 | 0.34 | 0.76 | 19 | empty |
| 5 | 59 | 0.34 | 0.77 | 12 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 3HLL · Crystal Structure of Human p38alpha complexed with PH-797804 · 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 3HLL · PDBe 3HLL · UniProt Q16539
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.