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Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase with 4-bromophenol bound
Analyse Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase with 4-bromophenol… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1T0S
- Type
- protein
- Length
- 897 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.2
- Source
- Pseudomonas stutzeri
- Molecule
- toluene, o-xylene monooxygenase oxygenase subunit; touB
- UniProt
- O87798, O87802, O87799
- Ligands
- BML, MCR, FE, OH
- Pockets
- 13 · best druggability 0.80
Structure
x-ray diffraction · resolution 2.2 · 3 distinct chains · 62% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | toluene, o-xylene monooxygenase oxygenase subunit | protein | 491 | 64% helix, 1% strand | O87798 |
| B | toluene, o-xylene monooxygenase oxygenase subunit | protein | 323 | 71% helix, 0% strand | O87802 |
| C | touB | protein | 83 | 12% helix, 37% strand | O87799 |
Ligands and binding sites
- BML · 4-bromophenol · ligand · 6 copies · chains A, B
- MCR · Sulfanylacetic acid · ligand · chains A
- FE · Fe (III) ion · metal · 2 copies · chains A
- OH · Hydroxide ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 305 | 0.80 | 0.91 | 50 | MCR, BML |
| 2 | 108 | 0.71 | 0.93 | 21 | empty |
| 3 | 216 | 0.70 | 0.86 | 41 | BML |
| 4 | 145 | 0.55 | 0.81 | 18 | BML |
| 5 | 59 | 0.52 | 0.87 | 25 | empty |
Interfaces
2 interfaces between chains.
- A–B · 4206 Ų buried · 72 hydrogen bonds · protein-protein
- A–C · 1411 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 1T0S · Structure of the TOLUENE/O-xylene monooxygenase hydroxylase with 4- bromophenol bound · 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 O87798
- Every structure of UniProt O87802
- Every structure of UniProt O87799
- Elsewhere: RCSB PDB 1T0S · PDBe 1T0S · UniProt O87798 · UniProt O87802 · UniProt O87799
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