MolNFT v1 · #158913 · protein
Crystal structure of sting ctd in complex with TBK1
6O8B · Stimulator of interferon genes protein: “Crystal structure of sting ctd in complex with TBK1”. X-ray diffraction, 1 ligand (BX7), 20 pockets (best druggability 0.78). MolNFT v1 #158913 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6O8B
- Type
- protein
- Length
- 1,336 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Stimulator of interferon genes protein; SERINE/THREONINE-protein kinase TBK1
- EC
- 2.7.11.1
- UniProt
- Q86WV6, Q9UHD2
- Ligands
- BX7
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Stimulator of interferon genes protein | protein | 11 | 0% helix, 0% strand | Q86WV6 |
| E | Stimulator of interferon genes protein | protein | 12 | 0% helix, 0% strand | Q86WV6 |
| A | SERINE/THREONINE-protein kinase TBK1 (EC 2.7.11.1) | protein | 656 | 49% helix, 13% strand | Q9UHD2 |
| B | SERINE/THREONINE-protein kinase TBK1 (EC 2.7.11.1) | protein | 657 | 47% helix, 13% strand | Q9UHD2 |
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
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1052 | 0.78 | 0.80 | 96 | empty |
| 2 | 385 | 0.69 | 0.81 | 46 | BX7 |
| 3 | 370 | 0.68 | 0.81 | 37 | empty |
| 4 | 436 | 0.67 | 0.79 | 47 | empty |
| 5 | 303 | 0.62 | 0.79 | 38 | BX7 |
Interfaces
5 interfaces between chains.
- A–B · 2096 Ų buried · 23 hydrogen bonds · protein-protein
- E–B · 581 Ų buried · 8 hydrogen bonds · protein-protein
- D–A · 533 Ų buried · 6 hydrogen bonds · protein-protein
- E–A · 431 Ų buried · 2 hydrogen bonds · protein-protein
- D–B · 372 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6O8B · Crystal structure of STING CTD in complex with TBK1 · the same entry in another collection · chain E against E, TM-score 1.00
- Q9UHD2 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase TBK1 (Q9UHD2) · a predicted model of the same protein · chain A against A, TM-score 0.98
- Q86WV6 · AlphaFold monomer V2.0 prediction for stimulator of interferon genes protein (Q86WV6) · a predicted model of the same protein · chain D against A, TM-score 0.41
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 Q86WV6
- Every structure of UniProt Q9UHD2
- Elsewhere: RCSB PDB 6O8B · PDBe 6O8B · UniProt Q86WV6 · UniProt Q9UHD2
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