Research workbench
Aristolochene synthase from aspergillus terreus complexed with pyrophosphate
Analyse Aristolochene synthase from aspergillus terreus complexed with pyrophosphate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2OA6
- Type
- protein
- Length
- 1,188 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aristolochene synthase
- EC
- 4.2.3.9
- UniProt
- Q9UR08
- Ligands
- POP, MG
- Pockets
- 19 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aristolochene synthase (EC 4.2.3.9) | protein | 295 | 72% helix, 0% strand | Q9UR08 |
| B | Aristolochene synthase (EC 4.2.3.9) | protein | 295 | 73% helix, 0% strand | Q9UR08 |
| C | Aristolochene synthase (EC 4.2.3.9) | protein | 292 | 68% helix, 0% strand | Q9UR08 |
| D | Aristolochene synthase (EC 4.2.3.9) | protein | 306 | 74% helix, 0% strand | Q9UR08 |
Ligands and binding sites
- POP · Pyrophosphate 2- · ligand · chains D
- MG · Magnesium ion · metal · 3 copies · chains D
- BME · Beta-mercaptoethanol · additive · 4 copies · chains A, C, D
- GOL · Glycerol · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 230 | 0.83 | 0.96 | 41 | MG, POP, GOL |
| 2 | 383 | 0.80 | 0.89 | 60 | empty |
| 3 | 861 | 0.78 | 0.81 | 86 | BME |
| 4 | 459 | 0.75 | 0.84 | 52 | empty |
| 5 | 504 | 0.75 | 0.83 | 54 | empty |
Interfaces
6 interfaces between chains.
- A–D · 882 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 869 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 740 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 624 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 417 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (additive adduct).
Compared structures
- 2OA6 · Aristolochene synthase from Aspergillus terreus complexed with pyrophosphate · the same entry in another collection · chain D against D, TM-score 1.00
- Q9UR08 · AlphaFold monomer V2.0 prediction for aristolochene synthase (Q9UR08) · a predicted model of the same protein · chain D 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 Q9UR08
- Elsewhere: RCSB PDB 2OA6 · PDBe 2OA6 · UniProt Q9UR08
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