Research workbench
Human P38 MAP kinase in complex with RL48
Analyse Human P38 MAP kinase in complex with RL48 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3GCU
- Type
- protein
- Length
- 676 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
- R48
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 339 | 41% helix, 16% strand | Q16539 |
| B | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 337 | 39% helix, 15% strand | Q16539 |
Ligands and binding sites
- R48 · 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea · ligand · 2 copies · chains A, B
- BOG · octyl beta-D-glucopyranoside · additive · 4 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
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 550 | 0.74 | 0.82 | 55 | R48 |
| 2 | 534 | 0.73 | 0.81 | 50 | R48 |
| 3 | 681 | 0.73 | 0.79 | 62 | BOG |
| 4 | 196 | 0.61 | 0.82 | 28 | BOG |
| 5 | 411 | 0.57 | 0.74 | 49 | empty |
Interfaces
1 interface between chains.
- A–B · 704 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3GCU · Human P38 MAP kinase in complex with RL48 · 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 3GCU · PDBe 3GCU · UniProt Q16539
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.