MolNFT v1 · #122062 · protein
Crystal structure of a lactonase mutant in complex with substrate a
5IE4 · Zearalenone hydrolase: “Crystal structure of a lactonase mutant in complex with substrate a”. X-ray diffraction, 1 ligand (36J), 6 pockets (best druggability 0.78). MolNFT v1 #122062 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5IE4
- Type
- protein
- Length
- 679 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Zearalenone hydrolase
- UniProt
- Q8NKB0
- Ligands
- 36J
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Zearalenone hydrolase | protein | 264 | 48% helix, 19% strand | Q8NKB0 |
| C | Zearalenone hydrolase | protein | 151 | 30% helix, 13% 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
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 307 | 0.78 | 0.89 | 34 | 36J |
| 2 | 286 | 0.75 | 0.87 | 34 | 36J |
| 3 | 342 | 0.72 | 0.84 | 38 | empty |
| 4 | 370 | 0.64 | 0.79 | 36 | empty |
| 5 | 408 | 0.62 | 0.77 | 40 | empty |
Interfaces
3 interfaces between chains.
- A–B · 643 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 283 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 174 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5IE4 · Crystal structure of a lactonase 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 5IE4 · PDBe 5IE4 · UniProt Q8NKB0
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.