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Structure of bx-795 complexed with unphosphorylated human TBK1 kinase- uld domain
Analyse Structure of bx-795 complexed with unphosphorylated human TBK1 kinase- uld… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EUT
- Type
- protein
- Length
- 763 residues
- Chains
- 2
- 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
- BX7, IOD, SO4
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase TBK1 (EC 2.7.11.1) | protein | 384 | 34% helix, 24% strand | Q9UHD2 |
| B | SERINE/THREONINE-protein kinase TBK1 (EC 2.7.11.1) | protein | 379 | 35% helix, 25% 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
- IOD · Iodide ion · ion · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 637 | 0.71 | 0.79 | 73 | SO4 |
| 2 | 283 | 0.70 | 0.84 | 36 | BX7, IOD |
| 3 | 327 | 0.70 | 0.83 | 45 | BX7, IOD |
| 4 | 76 | 0.51 | 0.84 | 16 | empty |
| 5 | 51 | 0.37 | 0.80 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2714 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4EUT · Structure of BX-795 Complexed with Unphosphorylated Human TBK1 Kinase-ULD Domain · 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 B against A, TM-score 0.92
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 4EUT · PDBe 4EUT · UniProt Q9UHD2
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