MolNFT v1 · #90131 · protein
Crystal structure of dehydrosqualene synthase (crtm) aureus complexed with sq-109
4EA2: “Crystal structure of dehydrosqualene synthase (crtm) aureus complexed with sq-109”. X-ray diffraction, 3 ligands (RWZ, SRT, MG), 3 pockets (best druggability 0.77). MolNFT v1 #90131 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4EA2
- Type
- protein
- Length
- 281 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dehydrosqualene synthase
- EC
- 2.5.1.96
- UniProt
- A9JQL9
- Ligands
- RWZ, SRT, MG
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dehydrosqualene synthase (EC 2.5.1.96) | protein | 281 | 73% helix, 0% strand | A9JQL9 |
Ligands and binding sites
- RWZ · N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R, 7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine · ligand · chains A
- SRT · S,R meso-tartaric 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 | 569 | 0.77 | 0.83 | 57 | RWZ, SRT, MG |
| 2 | 71 | 0.33 | 0.76 | 17 | empty |
| 3 | 53 | 0.31 | 0.76 | 13 | empty |
Compared structures
- 4EA2 · Crystal structure of dehydrosqualene synthase (Crtm) aureus complexed with SQ-109 · 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 4EA2 · PDBe 4EA2 · UniProt A9JQL9
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