MolNFT v1 · #144268 · protein
TBK1 in complex with amide-coupled tetrazole analog of amlexanox
6BOE · SERINE/THREONINE-protein kinase TBK1: “TBK1 in complex with amide-coupled tetrazole analog of amlexanox”. X-ray diffraction, 1 ligand (E0S), 6 pockets (best druggability 0.70). MolNFT v1 #144268 on GenesisL1: 3D structure, binding…
- PDB
- 6BOE
- Type
- protein
- Length
- 600 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase TBK1
- EC
- 2.7.11.1
- UniProt
- Q9UHD2
- Ligands
- E0S
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase TBK1 (EC 2.7.11.1) | protein | 600 | 50% helix, 15% strand | Q9UHD2 |
Ligands and binding sites
- E0S · 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 428 | 0.70 | 0.81 | 40 | empty |
| 2 | 242 | 0.60 | 0.79 | 29 | E0S |
| 3 | 328 | 0.54 | 0.74 | 45 | empty |
| 4 | 57 | 0.41 | 0.81 | 11 | empty |
| 5 | 89 | 0.39 | 0.77 | 15 | empty |
Compared structures
- 6BOE · TBK1 in complex with amide-coupled tetrazole analog of amlexanox · the same entry in another collection · chain A against A, 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
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 Q9UHD2
- Elsewhere: RCSB PDB 6BOE · PDBe 6BOE · UniProt Q9UHD2
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