Research workbench
Crystal structure of STING CTT in complex with TBK1
Analyse Crystal structure of STING CTT in complex with TBK1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6O8C
- Type
- protein
- Length
- 1,305 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 3.17
- Source
- Homo sapiens; Mus musculus
- Molecule
- Serine/threonine-protein kinase TBK1; Stimulator of interferon genes protein
- EC
- 2.7.11.1
- UniProt
- Q9WUN2, Q86WV6
- Ligands
- BX7
- Pockets
- 19 · best druggability 0.75
Structure
x-ray diffraction · resolution 3.17 · 4 distinct chains · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine/threonine-protein kinase TBK1 (EC 2.7.11.1) | protein | 636 | 51% helix, 14% strand | Q9WUN2 |
| B | Serine/threonine-protein kinase TBK1 (EC 2.7.11.1) | protein | 643 | 49% helix, 14% strand | Q9WUN2 |
| D | Stimulator of interferon genes protein | protein | 14 | 0% helix, 0% strand | Q86WV6 |
| E | Stimulator of interferon genes protein | protein | 12 | 0% helix, 0% strand | Q86WV6 |
Ligands and binding sites
- BX7 · N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl) amino]propyl}amino)pyrimidin-2-yl]amino}phenyl) pyrrolidine-1-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 967 | 0.75 | 0.78 | 87 | empty |
| 2 | 341 | 0.70 | 0.83 | 42 | empty |
| 3 | 397 | 0.69 | 0.81 | 45 | BX7 |
| 4 | 396 | 0.68 | 0.81 | 41 | empty |
| 5 | 523 | 0.63 | 0.75 | 50 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1975 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 616 Ų buried · 4 hydrogen bonds · protein-protein
- B–E · 540 Ų buried · 6 hydrogen bonds · protein-protein
- A–E · 303 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 219 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6O8C · Crystal structure of sting ctt in complex with TBK1 · the same entry in another collection · chain E against E, TM-score 1.00
- Q9WUN2 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase TBK1 (Q9WUN2) · a predicted model of the same protein · chain A against A, TM-score 0.94
- Q86WV6 · AlphaFold monomer V2.0 prediction for stimulator of interferon genes protein (Q86WV6) · a predicted model of the same protein · chain E against A, TM-score 0.33
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 Q9WUN2
- Every structure of UniProt Q86WV6
- Elsewhere: RCSB PDB 6O8C · PDBe 6O8C · UniProt Q9WUN2 · UniProt Q86WV6
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