MolNFT v1 · #185625 · protein
Toxoplasma gondii PRP4K kinase domain (L715F) bound to altiratinib
7Q4A · Non-specific SERINE/THREONINE protein kinase: “Toxoplasma gondii PRP4K kinase domain (L715F) bound to altiratinib”. X-ray diffraction, 2 ligands (A9I, SCN), 6 pockets (best druggability 0.75). MolNFT v1 #185625 on GenesisL1: 3D…
- PDB
- 7Q4A
- Type
- protein
- Length
- 681 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-specific SERINE/THREONINE protein kinase
- EC
- 2.7.11.1
- UniProt
- S7UT92
- Ligands
- A9I, SCN
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-specific SERINE/THREONINE protein kinase (EC 2.7.11.1) | protein | 335 | 40% helix, 16% strand | S7UT92 |
| B | Non-specific SERINE/THREONINE protein kinase (EC 2.7.11.1) | protein | 346 | 40% helix, 16% strand | S7UT92 |
Ligands and binding sites
- A9I · Altiratinib · ligand · 2 copies · chains A, B
- SCN · Thiocyanate ion · ion · chains B
- GOL · Glycerol · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 438 | 0.75 | 0.84 | 47 | A9I |
| 2 | 336 | 0.74 | 0.85 | 44 | A9I |
| 3 | 305 | 0.61 | 0.78 | 34 | empty |
| 4 | 361 | 0.59 | 0.76 | 32 | empty |
| 5 | 73 | 0.35 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 610 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 7Q4A · Toxoplasma gondii PRP4K kinase domain (L715F) bound to altiratinib · 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 S7UT92
- Elsewhere: RCSB PDB 7Q4A · PDBe 7Q4A · UniProt S7UT92
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