Research workbench
Halohydrin hydrogen-halide-lyases, hheb
Analyse Halohydrin hydrogen-halide-lyases, hheb in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4ZU3
- Type
- protein
- Length
- 1,346 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Halohydrin epoxidase B
- UniProt
- Q46347
- Ligands
- 4SD, MG, SO4
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D, F | Halohydrin epoxidase B | protein | 224 | 46% helix, 17% strand | Q46347 |
| B, E | Halohydrin epoxidase B | protein | 225 | 44% helix, 16% strand | Q46347 |
Ligands and binding sites
- 4SD · 3-hydroxypentanedinitrile · ligand · 7 copies · chains A, B, E, C, D, F
- MG · Magnesium ion · metal · chains E
- SO4 · Sulfate ion · ion · chains A, B, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 552 | 0.86 | 0.92 | 49 | empty |
| 2 | 1037 | 0.82 | 0.83 | 116 | SO4, 4SD |
| 3 | 369 | 0.75 | 0.86 | 41 | empty |
| 4 | 414 | 0.73 | 0.83 | 53 | empty |
| 5 | 89 | 0.52 | 0.84 | 27 | 4SD |
Interfaces
9 interfaces between chains.
- E–F · 1645 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 1636 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 1618 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1532 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1510 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4ZU3 · Halohydrin hydrogen-halide-lyases, HheB · 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 Q46347
- Elsewhere: RCSB PDB 4ZU3 · PDBe 4ZU3 · UniProt Q46347
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