MolNFT v1 · #16371 · protein
Limonene-1,2-epoxide hydrolase
1NWW: “Limonene-1,2-epoxide hydrolase”. X-ray diffraction, 1 ligand (HPN), 5 pockets (best druggability 0.65). MolNFT v1 #16371 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1NWW
- Type
- protein
- Length
- 291 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Limonene-1,2-epoxide hydrolase
- EC
- 3.3.2.8
- UniProt
- Q9ZAG3
- Ligands
- HPN
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Limonene-1,2-epoxide hydrolase (EC 3.3.2.8) | protein | 145 | 29% helix, 37% strand | Q9ZAG3 |
| B | Limonene-1,2-epoxide hydrolase (EC 3.3.2.8) | protein | 146 | 33% helix, 37% strand | Q9ZAG3 |
Ligands and binding sites
- HPN · Heptanamide · ligand · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 143 | 0.65 | 0.86 | 29 | HPN |
| 2 | 179 | 0.64 | 0.84 | 29 | HPN |
| 3 | 86 | 0.38 | 0.76 | 22 | empty |
| 4 | 87 | 0.38 | 0.76 | 24 | empty |
| 5 | 72 | 0.32 | 0.75 | 18 | MES |
Interfaces
1 interface between chains.
- A–B · 1621 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
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 Q9ZAG3
- Elsewhere: RCSB PDB 1NWW · PDBe 1NWW · UniProt Q9ZAG3
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