MolNFT v1 · #92173 · protein
Crystal structure of MST4-MO25 complex with dki
4FZF · Calcium-binding protein 39: “Crystal structure of MST4-MO25 complex with dki”. X-ray diffraction, 1 ligand (DKI), 6 pockets (best druggability 0.80). MolNFT v1 #92173 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4FZF
- Type
- protein
- Length
- 604 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calcium-binding protein 39; SERINE/THREONINE-protein kinase MST4
- EC
- 2.7.11.1
- UniProt
- Q9Y376, Q9P289
- Ligands
- DKI
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Calcium-binding protein 39 | protein | 325 | 66% helix, 1% strand | Q9Y376 |
| B | SERINE/THREONINE-protein kinase MST4 (EC 2.7.11.1) | protein | 279 | 42% helix, 15% strand | Q9P289 |
Ligands and binding sites
- DKI · 5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 431 | 0.80 | 0.88 | 57 | empty |
| 2 | 631 | 0.73 | 0.80 | 69 | DKI |
| 3 | 963 | 0.72 | 0.76 | 83 | empty |
| 4 | 58 | 0.67 | 0.95 | 19 | empty |
| 5 | 97 | 0.58 | 0.85 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 886 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 4FZF · Crystal structure of MST4-MO25 complex with DKI · the same entry in another collection · chain A against A, TM-score 1.00
- Q9Y376 · AlphaFold monomer V2.0 prediction for calcium-binding protein 39 (Q9Y376) · a predicted model of the same protein · chain A against A, TM-score 0.96
- Q9P289 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase 26 (Q9P289) · a predicted model of the same protein · chain B 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 Q9Y376
- Every structure of UniProt Q9P289
- Elsewhere: RCSB PDB 4FZF · PDBe 4FZF · UniProt Q9Y376 · UniProt Q9P289
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