MolNFT v1 · #57637 · protein
Crystal structure of the C(30) carotenoid dehydrosqualene synthase from staphylococcus aureus complexed with geranylgeranyl thiopyrophosphate
3AE0: “Crystal structure of the C(30) carotenoid dehydrosqualene synthase from staphylococcus aureus complexed with…”. X-ray diffraction, 2 ligands (GGS, MG), 8 pockets (best druggability 0.85). MolNFT v1 #57637 on GenesisL1: 3D structure…
- PDB
- 3AE0
- Type
- protein
- Length
- 568 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dehydrosqualene synthase
- EC
- 2.5.1.-
- UniProt
- A9JQL9
- Ligands
- GGS, MG
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dehydrosqualene synthase (EC 2.5.1.-) | protein | 284 | 73% helix, 0% strand | A9JQL9 |
Ligands and binding sites
- GGS · Phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6, 10,14-tetraenyl]sulfanyl-phosphinic acid · ligand · 4 copies · chains A, B
- MG · Magnesium ion · metal · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 356 | 0.85 | 0.93 | 36 | GGS, MG |
| 2 | 330 | 0.84 | 0.93 | 35 | GGS |
| 3 | 160 | 0.74 | 0.92 | 30 | empty |
| 4 | 116 | 0.66 | 0.90 | 24 | empty |
| 5 | 67 | 0.35 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 975 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3AE0 · Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus… · the same entry in another collection · chain A against A, TM-score 1.00
- A9JQL9 · AlphaFold monomer V2.0 prediction for 4,4'-diapophytoene synthase (A9JQL9) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 A9JQL9
- Elsewhere: RCSB PDB 3AE0 · PDBe 3AE0 · UniProt A9JQL9
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.