MolNFT v1 · #66600 · protein
Human P38 MAP kinase in complex with RL51
3HV4 · Mitogen-activated protein kinase 14: “Human P38 MAP kinase in complex with RL51”. X-ray diffraction, 1 ligand (L51), 11 pockets (best druggability 0.78). MolNFT v1 #66600 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HV4
- Type
- protein
- Length
- 677 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
- L51
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 339 | 40% helix, 14% strand | Q16539 |
| B | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 338 | 38% helix, 14% strand | Q16539 |
Ligands and binding sites
- L51 · 1-{3-[(6-aminoquinolin-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 · 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 | 561 | 0.78 | 0.84 | 52 | L51 |
| 2 | 536 | 0.74 | 0.82 | 53 | L51 |
| 3 | 487 | 0.72 | 0.81 | 57 | BOG |
| 4 | 257 | 0.66 | 0.82 | 32 | BOG |
| 5 | 442 | 0.63 | 0.77 | 51 | empty |
Interfaces
1 interface between chains.
- A–B · 909 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 3HV4 · Human p38 MAP Kinase in Complex with RL51 · 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 3HV4 · PDBe 3HV4 · UniProt Q16539
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