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Structure of a 37-fold mutant of halohydrin dehalogenase (hhec) bound to ethyl (R)-4-cyano-3-hydroxybutyrate
Analyse Structure of a 37-fold mutant of halohydrin dehalogenase (hhec) bound to ethyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IXT
- Type
- protein
- Length
- 494 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
- 1H1, CL
- Pockets
- 3 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Halohydrin dehalogenase (EC 4.5.1.-) | protein | 249 | 51% helix, 14% strand | Q93D82 |
| B | Halohydrin dehalogenase (EC 4.5.1.-) | protein | 245 | 49% helix, 13% strand | Q93D82 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.60 | 0.85 | 22 | 1H1 |
| 2 | 122 | 0.58 | 0.84 | 21 | CL |
| 3 | 86 | 0.41 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1842 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4IXT · Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl… · the same entry in another collection · chain B against B, 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 4IXT · PDBe 4IXT · UniProt Q93D82
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