Research workbench
Crystal structure of Q151H aspergillus terreus aristolochene synthase
Analyse Crystal structure of Q151H aspergillus terreus aristolochene synthase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5IN8
- Type
- protein
- Length
- 1,217 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, PO4
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Aristolochene synthase (EC 4.2.3.9) | protein | 304 | 74% helix, 0% strand | Q9UR08 |
| B | Aristolochene synthase (EC 4.2.3.9) | protein | 305 | 74% helix, 0% strand | Q9UR08 |
Ligands and binding sites
- POP · Pyrophosphate 2- · ligand · chains B
- MG · Magnesium ion · metal · 8 copies · chains A, B, C, D
- PO4 · Phosphate ion · ion · 3 copies · chains A, C, D
- GOL · Glycerol · additive · 7 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 243 | 0.83 | 0.95 | 38 | MG, PO4 |
| 2 | 245 | 0.83 | 0.95 | 41 | MG, PO4 |
| 3 | 240 | 0.83 | 0.95 | 37 | MG, PO4 |
| 4 | 248 | 0.82 | 0.95 | 35 | POP, MG |
| 5 | 649 | 0.69 | 0.78 | 60 | empty |
Interfaces
4 interfaces between chains.
- A–B · 297 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 169 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 104 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 38 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5IN8 · Crystal structure of Q151H Aspergillus terreus aristolochene synthase · 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 5IN8 · PDBe 5IN8 · UniProt Q9UR08
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