MolNFT v1 · #163102 · protein
TBK1 in complex with inhibitor compound 24
6RST · SERINE/THREONINE-protein kinase TBK1: “TBK1 in complex with inhibitor compound 24”. X-ray diffraction, 1 ligand (KHQ), 6 pockets (best druggability 0.72). MolNFT v1 #163102 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6RST
- Type
- protein
- Length
- 629 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
- KHQ
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase TBK1 (EC 2.7.11.1) | protein | 629 | 52% helix, 15% strand | Q9UHD2 |
Ligands and binding sites
- KHQ · 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one · 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 | 578 | 0.72 | 0.80 | 61 | KHQ |
| 2 | 435 | 0.70 | 0.81 | 41 | empty |
| 3 | 78 | 0.60 | 0.89 | 22 | empty |
| 4 | 231 | 0.49 | 0.74 | 32 | empty |
| 5 | 88 | 0.38 | 0.76 | 18 | empty |
Compared structures
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 6RST · PDBe 6RST · UniProt Q9UHD2
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