Research workbench
Peroxide bound toluene 4-monooxygenase
Analyse Peroxide bound toluene 4-monooxygenase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3I63
- Type
- protein
- Length
- 977 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toluene-4-monooxygenase system protein a; Toluene-4-monooxygenase system protein E…
- EC
- 1.14.13.-
- UniProt
- Q6Q8Q7, Q00460, Q00457, Q00459
- Ligands
- PEO, FE
- Pockets
- 10 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 61% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toluene-4-monooxygenase system protein a (EC 1.14.13.-) | protein | 491 | 67% helix, 3% strand | Q6Q8Q7 |
| B | Toluene-4-monooxygenase system protein E (EC 1.14.13.-) | protein | 303 | 71% helix, 0% strand | Q00460 |
| C | Toluene-4-monooxygenase system protein B (EC 1.14.13.-) | protein | 82 | 17% helix, 37% strand | Q00457 |
| E | Toluene-4-monooxygenase system protein D (EC 1.14.13.-) | protein | 101 | 31% helix, 37% strand | Q00459 |
Ligands and binding sites
- PEO · Hydrogen peroxide · ligand · 2 copies · chains A
- FE · Fe (III) ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 147 | 0.82 | 0.98 | 37 | FE, PEO |
| 2 | 590 | 0.73 | 0.81 | 86 | empty |
| 3 | 50 | 0.72 | 0.98 | 24 | empty |
| 4 | 166 | 0.60 | 0.83 | 21 | empty |
| 5 | 149 | 0.47 | 0.77 | 23 | empty |
Interfaces
3 interfaces between chains.
- A–B · 4150 Ų buried · 64 hydrogen bonds · protein-protein
- A–E · 1794 Ų buried · 32 hydrogen bonds · protein-protein
- A–C · 1303 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 3I63 · Peroxide Bound Toluene 4-Monooxygenase · the same entry in another collection · chain A against A, TM-score 1.00
- Q00460 · AlphaFold monomer V2.0 prediction for toluene-4-monooxygenase system, hydroxylase… · a predicted model of the same protein · chain B against A, TM-score 0.99
- Q00457 · AlphaFold monomer V2.0 prediction for toluene-4-monooxygenase system, hydroxylase… · a predicted model of the same protein · chain C against A, TM-score 0.98
- Q00459 · AlphaFold monomer V2.0 prediction for toluene-4-monooxygenase system, effector component… · a predicted model of the same protein · chain E against A, TM-score 0.94
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 Q6Q8Q7
- Every structure of UniProt Q00460
- Every structure of UniProt Q00457
- Every structure of UniProt Q00459
- Elsewhere: RCSB PDB 3I63 · PDBe 3I63 · UniProt Q6Q8Q7 · UniProt Q00460 · UniProt Q00457 · UniProt Q00459
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