MolNFT v1 · #158914 · protein
Crystal structure of sting ctt in complex with TBK1
6O8C · SERINE/THREONINE-protein kinase TBK1: “Crystal structure of sting ctt in complex with TBK1”. X-ray diffraction, 1 ligand (BX7), 19 pockets (best druggability 0.75). MolNFT v1 #158914 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6O8C
- Type
- protein
- Length
- 1,305 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- 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 · 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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