MolNFT v1 · #107474 · protein
Crystal structure of M tuberculosis adenosine kinase complexed with 2- fluro adenosine
4UBE: “Crystal structure of M tuberculosis adenosine kinase complexed with 2- fluro adenosine”. X-ray diffraction, 1 ligand (2FA), 2 pockets (best druggability 0.72). MolNFT v1 #107474 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4UBE
- Type
- protein
- Length
- 331 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine kinase
- EC
- 2.7.1.20
- UniProt
- P83736
- Ligands
- 2FA
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine kinase (EC 2.7.1.20) | protein | 331 | 42% helix, 21% strand | P83736 |
Ligands and binding sites
- 2FA · 2-(6-amino-2-fluoro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 548 | 0.72 | 0.80 | 58 | 2FA |
| 2 | 64 | 0.49 | 0.84 | 26 | empty |
Compared structures
- 4UBE · Crystal structure of M tuberculosis adenosine kinase complexed with 2-fluro adenosine · the same entry in another collection · chain A against A, TM-score 1.00
- P83736 · AlphaFold monomer V2.0 prediction for adenosine kinase (P83736) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P83736
- Elsewhere: RCSB PDB 4UBE · PDBe 4UBE · UniProt P83736
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