MolNFT v1 · #179056 · protein
Rebh variant 0S, tryptamine 7-halogenase with bound tryptamine
7JU0 · Flavin-dependent tryptophan halogenase rebh: “Rebh variant 0S, tryptamine 7-halogenase with bound tryptamine”. X-ray diffraction, 2 ligands (FAD, TSS), 14 pockets (best druggability 0.80). MolNFT v1 #179056 on GenesisL1: 3D…
- PDB
- 7JU0
- Type
- protein
- Length
- 1,055 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Flavin-dependent tryptophan halogenase rebh
- EC
- 1.14.19.9
- UniProt
- Q8KHZ8
- Ligands
- FAD, TSS
- Pockets
- 14 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavin-dependent tryptophan halogenase rebh (EC 1.14.19.9) | protein | 527 | 39% helix, 21% strand | Q8KHZ8 |
| B | Flavin-dependent tryptophan halogenase rebh (EC 1.14.19.9) | protein | 528 | 39% helix, 21% strand | Q8KHZ8 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- TSS · 2-(1H-indol-3-yl)ethanamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1083 | 0.80 | 0.82 | 118 | empty |
| 2 | 790 | 0.79 | 0.82 | 63 | FAD |
| 3 | 765 | 0.77 | 0.82 | 64 | FAD |
| 4 | 60 | 0.74 | 0.99 | 21 | TSS |
| 5 | 56 | 0.74 | 1.00 | 17 | TSS |
Interfaces
1 interface between chains.
- A–B · 1647 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 7JU0 · RebH Variant 0S, Tryptamine 7-halogenase with bound tryptamine · the same entry in another collection · chain A against A, TM-score 1.00
- Q8KHZ8 · AlphaFold monomer V2.0 prediction for flavin-dependent tryptophan halogenase rebh (Q8KHZ8) · a predicted model of the same protein · chain B 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 Q8KHZ8
- Elsewhere: RCSB PDB 7JU0 · PDBe 7JU0 · UniProt Q8KHZ8
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