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MolNFT v1 · #172226 · protein

X-ray structure of the haloalkane dehalogenase HALOTAG7-P174L labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate

6ZVU: “X-ray structure of the haloalkane dehalogenase HALOTAG7-P174L labeled with a…”. X-ray diffraction, 2 ligands (OEH, CL), 1 pocket (best druggability 0.70). MolNFT v1 #172226 on GenesisL1: 3D structure, binding sites and pockets in…

PDB
6ZVU
Type
protein
Length
293 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Haloalkane dehalogenase
EC
3.8.1.5
UniProt
P0A3G3
Ligands
OEH, CL
Pockets
1 · best druggability 0.70

Structure

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

ChainMoleculeTypeResiduesSecondary structureUniProt
AHaloalkane dehalogenase (EC 3.8.1.5)protein29345% helix, 19% strandP0A3G3

Ligands and binding sites

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

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
11030.700.9225OEH, CL

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

  • 6ZVU · X-ray structure of the haloalkane dehalogenase HALOTAG7-P174L 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 A against A, TM-score 0.99

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