MolNFT v1 · #81426 · protein
Adenosine kinase from schistosoma mansoni in complex with tubercidin
3UQ9 · Adenosine kinase, putative: “Adenosine kinase from schistosoma mansoni in complex with tubercidin”. X-ray diffraction, 2 ligands (TBN, CL), 6 pockets (best druggability 0.77). MolNFT v1 #81426 on GenesisL1: 3D structure, binding…
- PDB
- 3UQ9
- Type
- protein
- Length
- 683 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
- TBN, CL
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine kinase, putative (EC 2.7.1.20) | protein | 345 | 43% helix, 23% strand | C4PZB4 |
| B | Adenosine kinase, putative (EC 2.7.1.20) | protein | 338 | 43% helix, 22% strand | C4PZB4 |
Ligands and binding sites
- TBN · 2-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol · ligand · 3 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
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 549 | 0.77 | 0.84 | 59 | TBN, CL |
| 2 | 389 | 0.77 | 0.86 | 58 | TBN, CL |
| 3 | 384 | 0.58 | 0.75 | 39 | empty |
| 4 | 235 | 0.50 | 0.75 | 37 | empty |
| 5 | 241 | 0.50 | 0.75 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 755 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3UQ9 · Adenosine kinase from Schistosoma mansoni in complex with tubercidin · 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 3UQ9 · PDBe 3UQ9 · UniProt C4PZB4
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