MolNFT v1 · #78484 · protein
Structure of a three-domain sesquiterpene synthase: a prospective target for advanced biofuels production
3SAE · Alpha-bisabolene synthase: “Structure of a three-domain sesquiterpene synthase: a prospective target for advanced biofuels production”. X-ray diffraction, 3 ligands (FPS, MG, CL), 5 pockets (best druggability 0.87). MolNFT v1 #78484…
- PDB
- 3SAE
- Type
- protein
- Length
- 780 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-bisabolene synthase
- EC
- 4.2.3.38
- UniProt
- O81086
- Ligands
- FPS, MG, CL
- Pockets
- 5 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 67% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-bisabolene synthase (EC 4.2.3.38) | protein | 780 | 67% helix, 1% strand | O81086 |
Ligands and binding sites
- FPS · S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] trihydrogen thiodiphosphate · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · chains A
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 | 1200 | 0.87 | 0.88 | 109 | GOL |
| 2 | 665 | 0.79 | 0.83 | 54 | MG, FPS |
| 3 | 347 | 0.62 | 0.78 | 28 | empty |
| 4 | 252 | 0.59 | 0.79 | 33 | empty |
| 5 | 51 | 0.30 | 0.76 | 14 | empty |
Compared structures
- 3SAE · Structure of a three-domain sesquiterpene synthase: a prospective target for advanced… · the same entry in another collection · chain A against A, TM-score 1.00
- O81086 · AlphaFold monomer V2.0 prediction for alpha-bisabolene synthase (O81086) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 O81086
- Elsewhere: RCSB PDB 3SAE · PDBe 3SAE · UniProt O81086
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