Research workbench
Co-crystal structure of dehydrosqualene synthase (crtm) from S. aureus with sq-109
Analyse Co-crystal structure of dehydrosqualene synthase (crtm) from S. aureus with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EA1
- Type
- protein
- Length
- 280 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
- 3RX
- Pockets
- 3 · best druggability 0.78
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 | 280 | 73% helix, 0% strand | A9JQL9 |
Ligands and binding sites
- 3RX · N-[(2E)-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
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 | 607 | 0.78 | 0.83 | 53 | 3RX |
| 2 | 58 | 0.34 | 0.77 | 11 | empty |
| 3 | 56 | 0.31 | 0.76 | 11 | empty |
Compared structures
- 4EA1 · Co-crystal structure of dehydrosqualene synthase (Crtm) from S. aureus 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 4EA1 · PDBe 4EA1 · UniProt A9JQL9
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