MolNFT v1 · #164051 · protein
Flavin-dependent tryptophan 6-halogenase thal in complex with FAD
6SLS: “Flavin-dependent tryptophan 6-halogenase thal in complex with FAD”. X-ray diffraction, 3 ligands (FAD, K, PO4), 13 pockets (best druggability 0.85). MolNFT v1 #164051 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6SLS
- Type
- protein
- Length
- 1,041 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophan 6-halogenase
- UniProt
- A1E280
- Ligands
- FAD, K, PO4
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptophan 6-halogenase | protein | 524 | 38% helix, 20% strand | A1E280 |
| B | Tryptophan 6-halogenase | protein | 517 | 38% helix, 21% strand | A1E280 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · chains B
- PO4 · Phosphate ion · ion · 5 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1098 | 0.85 | 0.85 | 120 | empty |
| 2 | 391 | 0.83 | 0.91 | 63 | FAD |
| 3 | 375 | 0.81 | 0.90 | 60 | FAD |
| 4 | 75 | 0.50 | 0.84 | 21 | empty |
| 5 | 54 | 0.47 | 0.85 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1893 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 6SLS · Flavin-dependent tryptophan 6-halogenase Thal in complex with FAD · the same entry in another collection · chain B against B, 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 A1E280
- Elsewhere: RCSB PDB 6SLS · PDBe 6SLS · UniProt A1E280
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