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Structure of a 37-fold mutant of halohydrin dehalogenase (hhec) with chloride bound
Analyse Structure of a 37-fold mutant of halohydrin dehalogenase (hhec) with chloride… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IY1
- 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
- CL
- Pockets
- 4 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Halohydrin dehalogenase (EC 4.5.1.-) | protein | 249 | 48% helix, 13% strand | Q93D82 |
| B | Halohydrin dehalogenase (EC 4.5.1.-) | protein | 250 | 47% helix, 14% strand | Q93D82 |
Ligands and binding sites
- CL · Chloride ion · ion · 3 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 | 90 | 0.58 | 0.86 | 19 | CL |
| 2 | 113 | 0.58 | 0.84 | 21 | CL |
| 3 | 85 | 0.42 | 0.79 | 14 | empty |
| 4 | 64 | 0.36 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1852 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4IY1 · Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) with chloride bound · 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 4IY1 · PDBe 4IY1 · UniProt Q93D82
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