X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165H-P174R labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 19% strand (DSSP).

Ligands and binding sites

• OEH · [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy) ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino) xanthen-3-ylidene]-dimethyl-azanium · ligand · 2 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains A, B
• GOL · Glycerol · additive · 4 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 442 Ų buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 6ZVY · X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165H-P174R labeled with a… · the same entry in another collection · chain A against A, TM-score 1.00
• P0A3G3 · AlphaFold monomer V2.0 prediction for haloalkane dehalogenase (P0A3G3) · a predicted model of the same protein · chain B 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 P0A3G3
• Elsewhere: RCSB PDB 6ZVY · PDBe 6ZVY · UniProt P0A3G3