MolNFT v1 · #113538 · protein
Discovery and characterization of thermophilic limonene-1,2-epoxide hydrolases from hot spring metagenomic libraries. tomsk-sample- valpromide complex
5AIG: “Discovery and characterization of thermophilic limonene-1,2-epoxide hydrolases from hot spring metagenomic…”. X-ray diffraction, 1 ligand (VPR), 2 pockets (best druggability 0.77). MolNFT v1 #113538 on GenesisL1: 3D structure…
- PDB
- 5AIG
- Type
- protein
- Length
- 248 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
- Ligands
- VPR
- Pockets
- 2 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Limonene-1,2-epoxide hydrolase (EC 3.3.2.8) | protein | 124 | 32% helix, 45% strand | — |
Ligands and binding sites
- VPR · 2-propylpentanamide · ligand · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 92 | 0.77 | 0.97 | 19 | VPR |
| 2 | 100 | 0.61 | 0.87 | 20 | VPR |
Interfaces
1 interface between chains.
- A–B · 984 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5AIG · Discovery and characterization of thermophilic limonene-1,2-epoxide hydrolases from hot… · 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
- Elsewhere: RCSB PDB 5AIG · PDBe 5AIG
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