MolNFT v1 · #52906 · protein
Crystal structure of tryptophan 5-halogenase (pyrh) complex with FAD (tryptophan)
2WET: “Crystal structure of tryptophan 5-halogenase (pyrh) complex with FAD (tryptophan)”. X-ray diffraction, 4 ligands (FAD, TRP, CL), 20 pockets (best druggability 0.81). MolNFT v1 #52906 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2WET
- Type
- protein
- Length
- 1,985 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophan 5-halogenase
- UniProt
- A4D0H5
- Ligands
- FAD, TRP, CL, SO4
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptophan 5-halogenase | protein | 496 | 38% helix, 21% strand | A4D0H5 |
| B | Tryptophan 5-halogenase | protein | 501 | 39% helix, 21% strand | A4D0H5 |
| C, D | Tryptophan 5-halogenase | protein | 494 | 39% helix, 21% strand | A4D0H5 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- TRP · Tryptophan · ligand · chains B
- CL · Chloride ion · ion · 8 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 442 | 0.81 | 0.88 | 59 | CL, FAD |
| 2 | 495 | 0.80 | 0.87 | 68 | CL, FAD |
| 3 | 465 | 0.80 | 0.88 | 63 | CL, FAD |
| 4 | 475 | 0.80 | 0.87 | 62 | CL, FAD |
| 5 | 1155 | 0.76 | 0.78 | 88 | CL |
Interfaces
3 interfaces between chains.
- B–C · 2051 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 1863 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 486 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2WET · Crystal structure of tryptophan 5-halogenase (PyrH) complex with FAD (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 A4D0H5
- Elsewhere: RCSB PDB 2WET · PDBe 2WET · UniProt A4D0H5
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