MolNFT v1 · #150784 · protein
Flavin-dependent tryptophan 6-halogenase thal in complex with tryptophan
6H44: “Flavin-dependent tryptophan 6-halogenase thal in complex with tryptophan”. X-ray diffraction, 3 ligands (TRP, K, PO4), 18 pockets (best druggability 0.77). MolNFT v1 #150784 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6H44
- Type
- protein
- Length
- 1,056 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophan 6-halogenase
- UniProt
- A1E280
- Ligands
- TRP, K, PO4
- Pockets
- 18 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tryptophan 6-halogenase | protein | 528 | 40% helix, 20% strand | A1E280 |
Ligands and binding sites
- TRP · Tryptophan · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · chains A
- PO4 · Phosphate ion · ion · 7 copies · chains A, B
- GOL · Glycerol · additive · 14 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 977 | 0.77 | 0.79 | 76 | GOL |
| 2 | 75 | 0.75 | 0.98 | 19 | TRP |
| 3 | 661 | 0.75 | 0.81 | 69 | empty |
| 4 | 712 | 0.74 | 0.80 | 67 | empty |
| 5 | 76 | 0.74 | 0.98 | 23 | TRP |
Interfaces
1 interface between chains.
- A–B · 2044 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 6H44 · Flavin-dependent Tryptophan 6-halogenase Thal in complex with tryptophan · 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 A1E280
- Elsewhere: RCSB PDB 6H44 · PDBe 6H44 · UniProt A1E280
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