MolNFT v1 · #175547 · protein
Crystal structure of streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase thal in complex with reduced FAD
7CU2: “Crystal structure of streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase thal in complex with…”. X-ray diffraction, 1 ligand (FDA), 12 pockets (best druggability 0.84). MolNFT v1 #175547 on GenesisL1: 3D structure…
- PDB
- 7CU2
- Type
- protein
- Length
- 1,042 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophan 6-halogenase
- UniProt
- A1E280
- Ligands
- FDA
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptophan 6-halogenase | protein | 522 | 39% helix, 21% strand | A1E280 |
| B | Tryptophan 6-halogenase | protein | 520 | 40% helix, 21% strand | A1E280 |
Ligands and binding sites
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 968 | 0.84 | 0.85 | 105 | empty |
| 2 | 437 | 0.81 | 0.89 | 69 | FDA |
| 3 | 768 | 0.78 | 0.82 | 66 | FDA |
| 4 | 59 | 0.68 | 0.95 | 16 | empty |
| 5 | 83 | 0.40 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1816 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 7CU2 · Crystal structure of streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase… · 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 7CU2 · PDBe 7CU2 · UniProt A1E280
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