MolNFT v1 · #112213 · protein
Crystal structure of ttk kinase domain in complex with a pyrazolopyrimidine inhibitor
4ZEG · Dual specificity protein kinase ttk: “Crystal structure of ttk kinase domain in complex with a pyrazolopyrimidine inhibitor”. X-ray diffraction, 1 ligand (052), 2 pockets (best druggability 0.78). MolNFT v1 #112213 on GenesisL1: 3D…
- PDB
- 4ZEG
- Type
- protein
- Length
- 260 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity protein kinase ttk
- EC
- 2.7.12.1
- UniProt
- P33981
- Ligands
- 052
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity protein kinase ttk (EC 2.7.12.1) | protein | 260 | 37% helix, 22% strand | P33981 |
Ligands and binding sites
- 052 · N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 6 copies · chains A
- 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
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 | 263 | 0.78 | 0.90 | 31 | 052 |
| 2 | 54 | 0.27 | 0.74 | 16 | empty |
Compared structures
- 4ZEG · Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor · 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 P33981
- Elsewhere: RCSB PDB 4ZEG · PDBe 4ZEG · UniProt P33981
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