MolNFT v1 · #173890 · protein
Crystal structure of MAP kinase P38 alpha in complex with inhibitor SR276
7BE5 · Mitogen-activated protein kinase 14: “Crystal structure of MAP kinase P38 alpha in complex with inhibitor SR276”. X-ray diffraction, 1 ligand (TKB), 6 pockets (best druggability 0.67). MolNFT v1 #173890 on GenesisL1: 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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