MolNFT v1 · #142603 · protein
Crystal structure of a cyclase from fischerella sp. tau in complex with 4-(1H-indol-3-YL)BUTAN-2-one
6A9F · Aromatic prenyltransferase: “Crystal structure of a cyclase from fischerella sp. tau in complex with 4-(1H-indol-3-YL)BUTAN-2-one”. X-ray diffraction, 3 ligands (9BF, CA, MG), 12 pockets (best druggability 0.74). MolNFT v1 #142603…
- PDB
- 6A9F
- Type
- protein
- Length
- 798 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aromatic prenyltransferase
- UniProt
- A0A1P8VSL7
- Ligands
- 9BF, CA, MG
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Aromatic prenyltransferase | protein | 200 | 0% helix, 44% strand | A0A1P8VSL7 |
| C | Aromatic prenyltransferase | protein | 198 | 0% helix, 44% strand | A0A1P8VSL7 |
Ligands and binding sites
- 9BF · 4-(1~{H}-indol-3-yl)butan-2-one · ligand · chains B
- CA · Calcium ion · metal · 8 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 3 copies · chains A, C, D
- GOL · Glycerol · additive · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 232 | 0.74 | 0.88 | 32 | 9BF |
| 2 | 137 | 0.73 | 0.92 | 30 | empty |
| 3 | 133 | 0.71 | 0.91 | 28 | empty |
| 4 | 123 | 0.70 | 0.91 | 26 | empty |
| 5 | 131 | 0.70 | 0.91 | 27 | empty |
Interfaces
3 interfaces between chains.
- B–D · 1058 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 1046 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 198 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6A9F · Crystal structure of a cyclase from Fischerella sp. TAU in complex with… · 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 A0A1P8VSL7
- Elsewhere: RCSB PDB 6A9F · PDBe 6A9F · UniProt A0A1P8VSL7
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