Research workbench
Crystal structure of T. gondii adenosine kinase complexed with 6- methylmercaptopurine riboside and AMP-pcp
Analyse Crystal structure of T. gondii adenosine kinase complexed with 6… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2AB8
- Type
- protein
- Length
- 351 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine kinase
- EC
- 2.7.1.20
- UniProt
- Q9TVW2
- Ligands
- MTP, ACP, NA, CL
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine kinase (EC 2.7.1.20) | protein | 351 | 40% helix, 24% strand | Q9TVW2 |
Ligands and binding sites
- MTP · 2-hydroxymethyl-5-(6-methylsulfanyl-purin-9-yl)-tetrahydro-furan-3,4-diol · ligand · chains A
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 570 | 0.74 | 0.81 | 55 | CL, MTP, ACP |
| 2 | 110 | 0.48 | 0.80 | 28 | NA |
| 3 | 62 | 0.37 | 0.79 | 19 | empty |
Compared structures
- 2AB8 · Crystal structure of T. gondii adenosine kinase complexed with 6-methylmercaptopurine… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9TVW2 · AlphaFold monomer V2.0 prediction for adenosine kinase (Q9TVW2) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9TVW2
- Elsewhere: RCSB PDB 2AB8 · PDBe 2AB8 · UniProt Q9TVW2
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