MolNFT v1 · #113577 · protein
Human lok (STK10) in complex with bosutinib
5AJQ · SERINE/THREONINE-protein kinase 10: “Human lok (STK10) in complex with bosutinib”. X-ray diffraction, 2 ligands (DB8, CL), 5 pockets (best druggability 0.75). MolNFT v1 #113577 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 5AJQ
- Type
- protein
- Length
- 547 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 10
- EC
- 2.7.11.1
- UniProt
- O94804
- Ligands
- DB8, CL
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 10 (EC 2.7.11.1) | protein | 280 | 39% helix, 16% strand | O94804 |
| B | SERINE/THREONINE-protein kinase 10 (EC 2.7.11.1) | protein | 267 | 40% helix, 15% strand | O94804 |
Ligands and binding sites
- DB8 · 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 552 | 0.75 | 0.82 | 50 | DB8 |
| 2 | 415 | 0.65 | 0.79 | 47 | empty |
| 3 | 781 | 0.64 | 0.73 | 69 | empty |
| 4 | 408 | 0.63 | 0.77 | 38 | DB8 |
| 5 | 77 | 0.46 | 0.82 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 166 Ų buried · 1 hydrogen bond · protein-protein
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 O94804
- Elsewhere: RCSB PDB 5AJQ · PDBe 5AJQ · UniProt O94804
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