MolNFT v1 · #18688 · protein
Crystal structure of the haloalcohol dehalogenase hhec complexed with (R)-styrene oxide and chloride
1PWZ · Halohydrin dehalogenase: “Crystal structure of the haloalcohol dehalogenase hhec complexed with (R)-styrene oxide and chloride”. X-ray diffraction, 2 ligands (RSO, CL), 4 pockets (best druggability 0.51). MolNFT v1 #18688 on…
- PDB
- 1PWZ
- Type
- protein
- Length
- 504 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Halohydrin dehalogenase
- UniProt
- Q93D82
- Ligands
- RSO, CL
- Pockets
- 4 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Halohydrin dehalogenase | protein | 252 | 47% helix, 15% strand | Q93D82 |
Ligands and binding sites
- RSO · R-styrene oxide · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 104 | 0.51 | 0.81 | 21 | CL, RSO |
| 2 | 216 | 0.51 | 0.76 | 18 | empty |
| 3 | 94 | 0.51 | 0.82 | 20 | CL, RSO |
| 4 | 63 | 0.31 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1711 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 1PWZ · Crystal structure of the haloalcohol dehalogenase HheC complexed with (R)-styrene oxide… · 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 1PWZ · PDBe 1PWZ · UniProt Q93D82
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.