Research workbench
Crystal structure of MAP kinase P38 alpha in complex with inhibitor SR276
Analyse Crystal structure of MAP kinase P38 alpha in complex with inhibitor SR276 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7BE5
- Type
- protein
- Length
- 329 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
- P47811
- Ligands
- TKB
- Pockets
- 6 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 329 | 42% helix, 14% strand | P47811 |
Ligands and binding sites
- TKB · 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 2 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 361 | 0.67 | 0.80 | 43 | TKB |
| 2 | 66 | 0.39 | 0.79 | 17 | empty |
| 3 | 99 | 0.38 | 0.75 | 18 | empty |
| 4 | 63 | 0.37 | 0.78 | 13 | EDO |
| 5 | 72 | 0.35 | 0.76 | 18 | empty |
Compared structures
- 7BE5 · Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276 · 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 P47811
- Elsewhere: RCSB PDB 7BE5 · PDBe 7BE5 · UniProt P47811
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