MolNFT v1 · #81423 · protein
Adenosine kinase from schistosoma mansoni in complex with adenosine and AMP
3UQ6 · Adenosine kinase, putative: “Adenosine kinase from schistosoma mansoni in complex with adenosine and AMP”. X-ray diffraction, 3 ligands (ADN, AMP, CL), 4 pockets (best druggability 0.77). MolNFT v1 #81423 on GenesisL1: 3D structure…
- PDB
- 3UQ6
- Type
- protein
- Length
- 678 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine kinase, putative
- EC
- 2.7.1.20
- UniProt
- C4PZB4
- Ligands
- ADN, AMP, CL
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine kinase, putative (EC 2.7.1.20) | protein | 345 | 42% helix, 23% strand | C4PZB4 |
| B | Adenosine kinase, putative (EC 2.7.1.20) | protein | 333 | 42% helix, 22% strand | C4PZB4 |
Ligands and binding sites
- ADN · Adenosine · ligand · 2 copies · chains A, B
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 593 | 0.77 | 0.83 | 66 | ADN, AMP, CL |
| 2 | 555 | 0.76 | 0.83 | 62 | ADN, AMP, CL |
| 3 | 665 | 0.66 | 0.75 | 67 | empty |
| 4 | 303 | 0.55 | 0.75 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 696 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3UQ6 · Adenosine kinase from Schistosoma mansoni in complex with adenosine and AMP · the same entry in another collection · chain A against A, TM-score 1.00
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 C4PZB4
- Elsewhere: RCSB PDB 3UQ6 · PDBe 3UQ6 · UniProt C4PZB4
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