MolNFT v1 · #106056 · protein
Crystal structure of tobacco 5-epi-aristolochene synthase (teas) with anilinogeranyl diphosphate (agpp) and geraniline
4RNQ: “Crystal structure of tobacco 5-epi-aristolochene synthase (teas) with anilinogeranyl diphosphate (agpp) and…”. X-ray diffraction, 4 ligands (A4S, 1GA, DPO), 7 pockets (best druggability 0.82). MolNFT v1 #106056 on GenesisL1: 3D…
- PDB
- 4RNQ
- Type
- protein
- Length
- 536 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 5-epi-aristolochene synthase
- EC
- 4.2.3.61
- UniProt
- Q40577
- Ligands
- A4S, 1GA, DPO, MG
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 70% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 5-epi-aristolochene synthase (EC 4.2.3.61) | protein | 536 | 70% helix, 0% strand | Q40577 |
Ligands and binding sites
- A4S · (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate · ligand · chains A
- 1GA · Geraniline · ligand · chains A
- DPO · Diphosphate · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 502 | 0.82 | 0.88 | 63 | MG, A4S, 1GA, DPO |
| 2 | 478 | 0.80 | 0.88 | 42 | empty |
| 3 | 328 | 0.59 | 0.77 | 33 | ACT |
| 4 | 199 | 0.55 | 0.79 | 24 | empty |
| 5 | 79 | 0.52 | 0.85 | 18 | empty |
Compared structures
- 4RNQ · Crystal structure of tobacco 5-epi-aristolochene synthase (TEAS) with anilinogeranyl… · the same entry in another collection · chain A against A, TM-score 1.00
- Q40577 · AlphaFold monomer V2.0 prediction for 5-epi-aristolochene synthase (Q40577) · 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 Q40577
- Elsewhere: RCSB PDB 4RNQ · PDBe 4RNQ · UniProt Q40577
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.