MolNFT v1 · #142345 · protein
Crystal structure of a synthase 1 from santalum album in complex with ligand fps
6A1E · Sesquisabinene B synthase 1: “Crystal structure of a synthase 1 from santalum album in complex with ligand fps”. X-ray diffraction, 3 ligands (FPS, SO4, CO3), 6 pockets (best druggability 0.74). MolNFT v1 #142345 on GenesisL1: 3D…
- PDB
- 6A1E
- Type
- protein
- Length
- 512 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sesquisabinene B synthase 1
- UniProt
- A0A0A0RDR2
- Ligands
- FPS, SO4, CO3
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sesquisabinene B synthase 1 | protein | 512 | 74% helix, 0% strand | A0A0A0RDR2 |
Ligands and binding sites
- FPS · S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] trihydrogen thiodiphosphate · ligand · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- CO3 · Carbonate ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 157 | 0.74 | 0.91 | 18 | empty |
| 2 | 328 | 0.71 | 0.84 | 36 | GOL |
| 3 | 286 | 0.66 | 0.82 | 39 | FPS |
| 4 | 207 | 0.54 | 0.78 | 20 | TRS |
| 5 | 95 | 0.38 | 0.75 | 18 | empty |
Compared structures
- 6A1E · Crystal structure of a synthase 1 from Santalum album in complex with ligand fps · the same entry in another collection · 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 A0A0A0RDR2
- Elsewhere: RCSB PDB 6A1E · PDBe 6A1E · UniProt A0A0A0RDR2
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