MolNFT v1 · #88297 · protein
The crystal structure of MPK38 in complex with OTSSP167, an orally- administrative melk selective inhibitor
4CQG · Maternal embryonic leucine zipper kinase: “The crystal structure of MPK38 in complex with OTSSP167, an orally- administrative melk selective inhibitor”. X-ray diffraction, 2 ligands (OT5, SO4), 3 pockets (best druggability 0.67).…
- PDB
- 4CQG
- Type
- protein
- Length
- 313 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maternal embryonic leucine zipper kinase
- EC
- 2.7.11.1, 2.7.10.2
- UniProt
- Q61846
- Ligands
- OT5, SO4
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maternal embryonic leucine zipper kinase (EC 2.7.11.1, 2.7.10.2) | protein | 313 | 45% helix, 15% strand | Q61846 |
Ligands and binding sites
- OT5 · 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 312 | 0.67 | 0.82 | 37 | OT5 |
| 2 | 318 | 0.60 | 0.78 | 36 | empty |
| 3 | 64 | 0.34 | 0.77 | 14 | empty |
Compared structures
- 4CQG · The crystal structure of MPK38 in complex with OTSSP167, an orally- administrative MELK… · the same entry in another collection · chain A against A, TM-score 1.00
- Q61846 · AlphaFold monomer V2.0 prediction for maternal embryonic leucine zipper kinase (Q61846) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q61846
- Elsewhere: RCSB PDB 4CQG · PDBe 4CQG · UniProt Q61846
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