Research workbench
Crystal structure of a lactonase double mutant in complex with substrate a
Analyse Crystal structure of a lactonase double mutant in complex with substrate a in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5IE5
- Type
- protein
- Length
- 692 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Zearalenone hydrolase
- UniProt
- Q8NKB0
- Ligands
- 36J
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Zearalenone hydrolase | protein | 264 | 48% helix, 19% strand | Q8NKB0 |
| C | Zearalenone hydrolase | protein | 164 | 34% helix, 12% strand | Q8NKB0 |
Ligands and binding sites
- 36J · (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9, 10-octahydro-1H-2-benzoxacyclotetradecin-1-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 266 | 0.76 | 0.88 | 34 | 36J |
| 2 | 254 | 0.74 | 0.87 | 34 | 36J |
| 3 | 61 | 0.71 | 0.96 | 15 | empty |
| 4 | 621 | 0.71 | 0.78 | 53 | empty |
| 5 | 507 | 0.64 | 0.76 | 61 | empty |
Interfaces
3 interfaces between chains.
- A–B · 663 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 300 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 134 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5IE5 · Crystal structure of a lactonase double mutant in complex with substrate a · 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 Q8NKB0
- Elsewhere: RCSB PDB 5IE5 · PDBe 5IE5 · UniProt Q8NKB0
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