MolNFT v1 · #74737 · protein
P38 inhibitor-bound
3P5K · Mitogen-activated protein kinase 14: “P38 inhibitor-bound”. X-ray diffraction, 1 ligand (P5K), 6 pockets (best druggability 0.74). MolNFT v1 #74737 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3P5K
- 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
- P47811
- Ligands
- P5K
- Pockets
- 6 · best druggability 0.74
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 | 332 | 40% helix, 16% strand | P47811 |
Ligands and binding sites
- P5K · 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea · ligand · chains A
- BOG · octyl beta-D-glucopyranoside · additive · 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 | 460 | 0.74 | 0.83 | 54 | P5K |
| 2 | 211 | 0.67 | 0.84 | 30 | BOG |
| 3 | 109 | 0.38 | 0.75 | 18 | empty |
| 4 | 78 | 0.35 | 0.76 | 19 | empty |
| 5 | 54 | 0.30 | 0.75 | 15 | empty |
Compared structures
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 3P5K · PDBe 3P5K · UniProt P47811
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