MolNFT v1 · #95695 · protein
Halohydrin dehalogenase (hhec) bound to ethyl (2S)-oxiran-2-ylacetate
4IXW: “Halohydrin dehalogenase (hhec) bound to ethyl (2S)-oxiran-2-ylacetate”. X-ray diffraction, 2 ligands (IXW, CL), 4 pockets (best druggability 0.59). MolNFT v1 #95695 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4IXW
- Type
- protein
- Length
- 499 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Halohydrin dehalogenase
- EC
- 4.5.1.-
- UniProt
- Q93D82
- Ligands
- IXW, CL
- Pockets
- 4 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Halohydrin dehalogenase (EC 4.5.1.-) | protein | 249 | 46% helix, 13% strand | Q93D82 |
| B | Halohydrin dehalogenase (EC 4.5.1.-) | protein | 250 | 47% helix, 14% strand | Q93D82 |
Ligands and binding sites
- IXW · ethyl (2S)-oxiran-2-ylacetate · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 116 | 0.59 | 0.85 | 19 | CL, IXW |
| 2 | 113 | 0.59 | 0.85 | 20 | CL, IXW |
| 3 | 59 | 0.40 | 0.80 | 15 | empty |
| 4 | 72 | 0.38 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1837 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 4IXW · Halohydrin dehalogenase (HheC) bound to ethyl (2S)-oxiran-2-ylacetate · the same entry in another collection · chain A against A, TM-score 1.00
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 Q93D82
- Elsewhere: RCSB PDB 4IXW · PDBe 4IXW · UniProt Q93D82
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.