MolNFT v1 · #46624 · protein
Crystal structure of rebh, a FAD-dependent halogenase from lechevalieria aerocolonigenes, the L-tryptophan with FAD complex
2OA1 · Tryptophan halogenase: “Crystal structure of rebh, a FAD-dependent halogenase from lechevalieria aerocolonigenes, the L-tryptophan…”. X-ray diffraction, 4 ligands (TRP, FAD, ADN), 15 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 2OA1
- Type
- protein
- Length
- 1,054 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophan halogenase
- UniProt
- Q8KHZ8
- Ligands
- TRP, FAD, ADN, CL
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tryptophan halogenase | protein | 527 | 40% helix, 21% strand | Q8KHZ8 |
Ligands and binding sites
- TRP · Tryptophan · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- ADN · Adenosine · ligand · chains B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 984 | 0.80 | 0.81 | 109 | empty |
| 2 | 791 | 0.77 | 0.81 | 67 | ADN |
| 3 | 823 | 0.76 | 0.80 | 65 | CL, FAD |
| 4 | 62 | 0.74 | 0.99 | 19 | TRP |
| 5 | 62 | 0.74 | 0.99 | 20 | TRP |
Interfaces
1 interface between chains.
- A–B · 1711 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 2OA1 · Crystal Structure of RebH, a FAD-dependent halogenase from Lechevalieria aerocolonigenes… · 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 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 Q8KHZ8
- Elsewhere: RCSB PDB 2OA1 · PDBe 2OA1 · UniProt Q8KHZ8
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