MolNFT v1 · #57606 · protein
Crystal structure of the C(30) carotenoid dehydrosqualene synthase from staphylococcus aureus complexed with bph-702
3ACY: “Crystal structure of the C(30) carotenoid dehydrosqualene synthase from staphylococcus aureus complexed with…”. X-ray diffraction, 2 ligands (702, MG), 3 pockets (best druggability 0.77). MolNFT v1 #57606 on GenesisL1: 3D structure…
- PDB
- 3ACY
- Type
- protein
- Length
- 284 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dehydrosqualene synthase
- EC
- 2.5.1.-
- UniProt
- A9JQL9
- Ligands
- 702, MG
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dehydrosqualene synthase (EC 2.5.1.-) | protein | 284 | 74% helix, 0% strand | A9JQL9 |
Ligands and binding sites
- 702 · (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid · ligand · chains A
- MG · Magnesium ion · metal · 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 | 650 | 0.77 | 0.82 | 55 | 702, MG |
| 2 | 55 | 0.35 | 0.78 | 11 | empty |
| 3 | 72 | 0.32 | 0.74 | 13 | empty |
Compared structures
- 3ACY · 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 3ACY · PDBe 3ACY · UniProt A9JQL9
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