MolNFT v1 · #30937 · protein
R304K trichodiene synthase: complex with mg, pyrophosphate, and (4R)- 7-azabisabolene
2AEL: “R304K trichodiene synthase: complex with mg, pyrophosphate, and (4R)- 7-azabisabolene”. X-ray diffraction, 3 ligands (SAZ, POP, MG), 12 pockets (best druggability 0.80). MolNFT v1 #30937 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2AEL
- Type
- protein
- Length
- 705 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trichodiene synthase
- EC
- 4.2.3.6
- UniProt
- P13513
- Ligands
- SAZ, POP, MG
- Pockets
- 12 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 70% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trichodiene synthase (EC 4.2.3.6) | protein | 352 | 69% helix, 0% strand | P13513 |
| B | Trichodiene synthase (EC 4.2.3.6) | protein | 353 | 70% helix, 0% strand | P13513 |
Ligands and binding sites
- SAZ · (1S)-N,4-dimethyl-N-(4-methylpent-3-enyl)cyclohex-3-enaminium · ligand · chains B
- POP · Pyrophosphate 2- · ligand · chains B
- MG · Magnesium ion · metal · 3 copies · chains B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 346 | 0.80 | 0.90 | 42 | MG, SAZ, POP |
| 2 | 591 | 0.76 | 0.82 | 53 | EDO |
| 3 | 85 | 0.75 | 0.98 | 19 | empty |
| 4 | 72 | 0.74 | 0.97 | 18 | EDO |
| 5 | 307 | 0.61 | 0.79 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 2762 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 2AEL · R304K Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)-7-Azabisabolene · the same entry in another collection · chain A against A, TM-score 1.00
- P13513 · AlphaFold monomer V2.0 prediction for trichodiene synthase (P13513) · a predicted model of the same protein · 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
- Every structure of UniProt P13513
- Elsewhere: RCSB PDB 2AEL · PDBe 2AEL · UniProt P13513
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