MolNFT v1 · #136595 · protein
X-ray crystal structure of halotag bound to the P9 benzothiadiazole fluorogenic ligand
5UXZ · Haloalkane dehalogenase: “X-ray crystal structure of halotag bound to the P9 benzothiadiazole fluorogenic ligand”. X-ray diffraction, 2 ligands (8PM, CL), 3 pockets (best druggability 0.70). MolNFT v1 #136595 on GenesisL1: 3D…
- PDB
- 5UXZ
- Type
- protein
- Length
- 585 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Haloalkane dehalogenase
- EC
- 3.8.1.5
- UniProt
- P0A3G2
- Ligands
- 8PM, CL
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Haloalkane dehalogenase (EC 3.8.1.5) | protein | 290 | 46% helix, 20% strand | P0A3G2 |
| B | Haloalkane dehalogenase (EC 3.8.1.5) | protein | 295 | 46% helix, 19% strand | P0A3G2 |
Ligands and binding sites
- 8PM · N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 310 | 0.70 | 0.84 | 37 | 8PM, CL |
| 2 | 617 | 0.69 | 0.78 | 68 | empty |
| 3 | 274 | 0.69 | 0.83 | 33 | 8PM, CL |
Interfaces
1 interface between chains.
- A–B · 356 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 5UXZ · X-ray crystal structure of Halotag bound to the P9 benzothiadiazole fluorogenic ligand · the same entry in another collection · chain A against A, TM-score 1.00
- P0A3G2 · AlphaFold monomer V2.0 prediction for haloalkane dehalogenase (P0A3G2) · 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 P0A3G2
- Elsewhere: RCSB PDB 5UXZ · PDBe 5UXZ · UniProt P0A3G2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.