Research workbench
Structure of MST3 with a pyrrolopyrimidine inhibitor (pf-06645342)
Analyse Structure of MST3 with a pyrrolopyrimidine inhibitor (pf-06645342) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4W8E
- Type
- protein
- Length
- 291 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 24 36 kda subunit
- EC
- 2.7.11.1
- UniProt
- Q9Y6E0
- Ligands
- 3JB
- Pockets
- 1 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 24 36 kda subunit (EC 2.7.11.1) | protein | 291 | 40% helix, 19% strand | Q9Y6E0 |
Ligands and binding sites
- 3JB · 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 242 | 0.63 | 0.81 | 27 | 3JB |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 4W8E · Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) · the same entry in another collection · chain A against A, TM-score 1.00
- Q9Y6E0 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase 24 (Q9Y6E0) · a predicted model of the same protein · chain A against A, TM-score 0.93
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 Q9Y6E0
- Elsewhere: RCSB PDB 4W8E · PDBe 4W8E · UniProt Q9Y6E0
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