MolNFT v1 · #145501 · protein
TBK1 in complex with dimethyl amino analog of amlexanox
6CQ0 · SERINE/THREONINE-protein kinase TBK1: “TBK1 in complex with dimethyl amino analog of amlexanox”. X-ray diffraction, 1 ligand (F8M), 6 pockets (best druggability 0.71). MolNFT v1 #145501 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6CQ0
- Type
- protein
- Length
- 604 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
- F8M
- Pockets
- 6 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase TBK1 (EC 2.7.11.1) | protein | 604 | 51% helix, 15% strand | Q9UHD2 |
Ligands and binding sites
- F8M · 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 548 | 0.71 | 0.80 | 54 | empty |
| 2 | 243 | 0.57 | 0.78 | 26 | F8M |
| 3 | 148 | 0.55 | 0.81 | 21 | empty |
| 4 | 331 | 0.53 | 0.74 | 35 | empty |
| 5 | 93 | 0.40 | 0.77 | 23 | empty |
Compared structures
- 6CQ0 · TBK1 in Complex with Dimethyl Amino 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 6CQ0 · PDBe 6CQ0 · UniProt Q9UHD2
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