Research workbench
Crystal structure of P38ALPHA in complex with lipid pocket ligand 9J
Analyse Crystal structure of P38ALPHA in complex with lipid pocket ligand 9J in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5N66
- Type
- protein
- Length
- 332 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
- BW1, B96
- Pockets
- 6 · best druggability 0.75
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 | 332 | 41% helix, 15% strand | Q16539 |
Ligands and binding sites
- BW1 · ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine · ligand · chains A
- B96 · 1-(5-tert-butyl-2-P-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-yl-ethoxy)-naphthalen-1-yl]-urea · 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 | 508 | 0.75 | 0.83 | 51 | B96 |
| 2 | 201 | 0.73 | 0.88 | 22 | BW1 |
| 3 | 116 | 0.39 | 0.75 | 26 | empty |
| 4 | 54 | 0.32 | 0.76 | 12 | empty |
| 5 | 73 | 0.30 | 0.73 | 18 | empty |
Compared structures
- 5N66 · Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j · 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 5N66 · PDBe 5N66 · UniProt Q16539
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