MolNFT v1 · #170803 · protein
Crystal structure of P38ALPHA in complex with SR154
6YJC · Mitogen-activated protein kinase 14: “Crystal structure of P38ALPHA in complex with SR154”. X-ray diffraction, 1 ligand (OSZ), 7 pockets (best druggability 0.72). MolNFT v1 #170803 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6YJC
- Type
- protein
- Length
- 336 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
- OSZ
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 336 | 40% helix, 13% strand | P47811 |
Ligands and binding sites
- OSZ · 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 477 | 0.72 | 0.82 | 49 | OSZ |
| 2 | 135 | 0.42 | 0.75 | 20 | empty |
| 3 | 73 | 0.37 | 0.77 | 14 | empty |
| 4 | 80 | 0.36 | 0.77 | 19 | EDO |
| 5 | 63 | 0.31 | 0.75 | 17 | empty |
Compared structures
- 6YJC · Crystal structure of p38alpha in complex with SR154 · 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 6YJC · PDBe 6YJC · UniProt P47811
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