MolNFT v1 · #66601 · protein
Human P38 MAP kinase in complex with RL24
3HV5 · Mitogen-activated protein kinase 14: “Human P38 MAP kinase in complex with RL24”. X-ray diffraction, 1 ligand (R24), 11 pockets (best druggability 0.77). MolNFT v1 #66601 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HV5
- Type
- protein
- Length
- 678 residues
- Chains
- 2
- 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
- R24
- Pockets
- 11 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 339 | 41% helix, 15% strand | Q16539 |
Ligands and binding sites
- R24 · 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea · ligand · 2 copies · chains A, B
- BOG · octyl beta-D-glucopyranoside · additive · 3 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 515 | 0.77 | 0.84 | 48 | R24 |
| 2 | 545 | 0.75 | 0.82 | 49 | R24 |
| 3 | 491 | 0.72 | 0.81 | 57 | BOG |
| 4 | 439 | 0.65 | 0.78 | 52 | empty |
| 5 | 255 | 0.61 | 0.80 | 31 | BOG |
Interfaces
1 interface between chains.
- A–B · 914 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3HV5 · Human p38 MAP Kinase in Complex with RL24 · 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 3HV5 · PDBe 3HV5 · UniProt Q16539
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