Research workbench
Crystal structure of tryptophan-6-halogenase borh complexed with L- tryptophan
Analyse Crystal structure of tryptophan-6-halogenase borh complexed with L- tryptophan in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6UL2
- Type
- protein
- Length
- 2,081 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophan 6-halogenase
- UniProt
- M9QSI0
- Ligands
- TRP, SO4
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptophan 6-halogenase | protein | 526 | 42% helix, 21% strand | M9QSI0 |
| B | Tryptophan 6-halogenase | protein | 520 | 42% helix, 21% strand | M9QSI0 |
| C | Tryptophan 6-halogenase | protein | 519 | 42% helix, 21% strand | M9QSI0 |
| D | Tryptophan 6-halogenase | protein | 516 | 43% helix, 21% strand | M9QSI0 |
Ligands and binding sites
- TRP · Tryptophan · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 27 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 786 | 0.82 | 0.85 | 77 | SO4 |
| 2 | 741 | 0.77 | 0.81 | 80 | SO4 |
| 3 | 80 | 0.76 | 0.98 | 23 | TRP |
| 4 | 67 | 0.74 | 0.98 | 19 | TRP |
| 5 | 62 | 0.74 | 0.99 | 18 | TRP |
Interfaces
4 interfaces between chains.
- A–B · 361 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 46 Ų buried · 0 hydrogen bonds · protein-protein
- C–D · 41 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 13 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6UL2 · Crystal structure of tryptophan-6-halogenase BorH complexed with L-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 M9QSI0
- Elsewhere: RCSB PDB 6UL2 · PDBe 6UL2 · UniProt M9QSI0
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