Research workbench
Crystal structure of TTBK2 in complex with VNG1.63 (compound 32)
Analyse Crystal structure of TTBK2 in complex with VNG1.63 (compound 32) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7Q90
- Type
- protein
- Length
- 587 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tau-tubulin kinase 2
- EC
- 2.7.11.1
- UniProt
- Q6IQ55
- Ligands
- 9IS, PO4
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tau-tubulin kinase 2 (EC 2.7.11.1) | protein | 294 | 35% helix, 18% strand | Q6IQ55 |
| B | Tau-tubulin kinase 2 (EC 2.7.11.1) | protein | 293 | 36% helix, 18% strand | Q6IQ55 |
Ligands and binding sites
- 9IS · ~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 273 | 0.65 | 0.82 | 34 | 9IS |
| 2 | 383 | 0.65 | 0.79 | 46 | 9IS |
| 3 | 166 | 0.62 | 0.84 | 29 | empty |
| 4 | 201 | 0.56 | 0.80 | 32 | empty |
| 5 | 66 | 0.30 | 0.74 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 621 Ų buried · 5 hydrogen bonds · protein-protein
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 Q6IQ55
- Elsewhere: RCSB PDB 7Q90 · PDBe 7Q90 · UniProt Q6IQ55
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