Research workbench
Discovery and preclinical pharmacology of INE963, a potent and fast- acting blood-stage antimalarial with a high barrier to resistance and potential for single-dose cure in uncomplicated malaria
Analyse Discovery and preclinical pharmacology of INE963, a potent and fast- acting… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7SQM
- Type
- protein
- Length
- 346 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase haspin
- EC
- 2.7.11.1
- UniProt
- Q8TF76
- Ligands
- A5G
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase haspin (EC 2.7.11.1) | protein | 346 | 41% helix, 24% strand | Q8TF76 |
Ligands and binding sites
- A5G · 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-B][1,3, 4]thiadiazol-2-yl]-4-methylpiperidin-4-amine · ligand · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 618 | 0.72 | 0.79 | 61 | A5G, GOL |
| 2 | 54 | 0.31 | 0.77 | 15 | empty |
Compared structures
- 7SQM · Discovery and Preclinical Pharmacology of INE963, A Potent and Fast-Acting Blood-Stage… · the same entry in another collection · chain A against A, TM-score 1.00
- Q8TF76 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase haspin (Q8TF76) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q8TF76
- Elsewhere: RCSB PDB 7SQM · PDBe 7SQM · UniProt Q8TF76
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