Research workbench
Human adenosine kinase in complex with inhibitor
Analyse Human adenosine kinase in complex with inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4O1L
- Type
- protein
- Length
- 665 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine kinase
- EC
- 2.7.1.20
- UniProt
- P55263
- Ligands
- HO4, MG
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine kinase (EC 2.7.1.20) | protein | 326 | 44% helix, 25% strand | P55263 |
| B | Adenosine kinase (EC 2.7.1.20) | protein | 339 | 43% helix, 24% strand | P55263 |
Ligands and binding sites
- HO4 · 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · 3 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 449 | 0.78 | 0.87 | 78 | MG, HO4 |
| 2 | 671 | 0.77 | 0.82 | 80 | MG, HO4 |
| 3 | 391 | 0.64 | 0.78 | 51 | empty |
| 4 | 72 | 0.38 | 0.79 | 15 | empty |
| 5 | 62 | 0.32 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 691 Ų buried · 6 hydrogen bonds · 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 P55263
- Elsewhere: RCSB PDB 4O1L · PDBe 4O1L · UniProt P55263
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