Research workbench
MST3 in complex with danusertib
Analyse MST3 in complex with danusertib in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4QO9
- Type
- protein
- Length
- 567 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 24
- EC
- 2.7.11.1
- UniProt
- Q9Y6E0
- Ligands
- 627, CL
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 24 (EC 2.7.11.1) | protein | 281 | 43% helix, 19% strand | Q9Y6E0 |
| B | SERINE/THREONINE-protein kinase 24 (EC 2.7.11.1) | protein | 286 | 40% helix, 20% strand | Q9Y6E0 |
Ligands and binding sites
- 627 · N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
- PGE · Triethylene glycol · additive · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1068 | 0.76 | 0.79 | 97 | EDO |
| 2 | 406 | 0.65 | 0.78 | 37 | 627 |
| 3 | 411 | 0.63 | 0.78 | 44 | CL, 627 |
| 4 | 96 | 0.40 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 773 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
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 4QO9 · PDBe 4QO9 · UniProt Q9Y6E0
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