MolNFT v1 · #122065 · protein
Crystal structure of a lactonase double mutant in complex with substrate B
5IE7 · Zearalenone hydrolase: “Crystal structure of a lactonase double mutant in complex with substrate B”. X-ray diffraction, 1 ligand (ZHB), 5 pockets (best druggability 0.77). MolNFT v1 #122065 on GenesisL1: 3D structure, binding sites…
- PDB
- 5IE7
- Type
- protein
- Length
- 657 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Zearalenone hydrolase
- UniProt
- Q8NKB0
- Ligands
- ZHB
- Pockets
- 5 · best druggability 0.77
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 | 49% helix, 19% strand | Q8NKB0 |
| C | Zearalenone hydrolase | protein | 129 | 29% helix, 10% strand | Q8NKB0 |
Ligands and binding sites
- ZHB · (3S,7S,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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 303 | 0.77 | 0.88 | 35 | ZHB |
| 2 | 261 | 0.76 | 0.89 | 34 | ZHB |
| 3 | 376 | 0.66 | 0.80 | 45 | empty |
| 4 | 412 | 0.61 | 0.77 | 43 | empty |
| 5 | 87 | 0.34 | 0.74 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 675 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 243 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 126 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5IE7 · Crystal structure of a lactonase double mutant in complex with substrate b · 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 5IE7 · PDBe 5IE7 · UniProt Q8NKB0
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