MolNFT v1 · #70289 · protein
F198A epi-isozizaene synthase: complex with mg, inorganic pyrophosphate and benzyl triethyl ammonium cation
3LG5: “F198A epi-isozizaene synthase: complex with mg, inorganic pyrophosphate and benzyl triethyl ammonium cation”. X-ray diffraction, 4 ligands (POP, BTM, MG), 3 pockets (best druggability 0.85). MolNFT v1 #70289 on GenesisL1: 3D…
- PDB
- 3LG5
- Type
- protein
- Length
- 340 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Epi-isozizaene synthase
- EC
- 4.2.3.37
- UniProt
- Q9K499
- Ligands
- POP, BTM, MG, SO4
- Pockets
- 3 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epi-isozizaene synthase (EC 4.2.3.37) | protein | 340 | 75% helix, 0% strand | Q9K499 |
Ligands and binding sites
- POP · Pyrophosphate 2- · ligand · chains A
- BTM · N-benzyl-N,N-diethylethanaminium · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 271 | 0.85 | 0.96 | 42 | MG, POP, BTM |
| 2 | 75 | 0.45 | 0.82 | 15 | empty |
| 3 | 77 | 0.33 | 0.74 | 14 | empty |
Compared structures
- 3LG5 · F198A Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9K499 · AlphaFold monomer V2.0 prediction for epi-isozizaene synthase (Q9K499) · 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 Q9K499
- Elsewhere: RCSB PDB 3LG5 · PDBe 3LG5 · UniProt Q9K499
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