MolNFT v1 · #75886 · protein
Toluene 4 monooxygenase hd complex with phenol
3Q3O · Toluene-4-monooxygenase system protein a: “Toluene 4 monooxygenase hd complex with phenol”. X-ray diffraction, 2 ligands (IPH, FE), 13 pockets (best druggability 0.78). MolNFT v1 #75886 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3Q3O
- Type
- protein
- Length
- 980 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
- IPH, FE
- Pockets
- 13 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 60% helix, 9% 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 | 305 | 70% helix, 0% strand | Q00460 |
| C | Toluene-4-monooxygenase system protein B (EC 1.14.13.-) | protein | 82 | 13% helix, 39% strand | Q00457 |
| E | Toluene-4-monooxygenase system protein D (EC 1.14.13.-) | protein | 102 | 31% helix, 36% strand | Q00459 |
Ligands and binding sites
- IPH · Phenol · ligand · 6 copies · chains A, C, B
- FE · Fe (III) ion · metal · 2 copies · chains A
- 1PE · Pentaethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 99 | 0.78 | 0.98 | 29 | FE, IPH |
| 2 | 76 | 0.76 | 0.98 | 23 | IPH |
| 3 | 172 | 0.69 | 0.88 | 41 | empty |
| 4 | 150 | 0.62 | 0.85 | 20 | empty |
| 5 | 332 | 0.62 | 0.79 | 34 | IPH |
Interfaces
3 interfaces between chains.
- A–B · 4346 Ų buried · 70 hydrogen bonds · protein-protein
- A–E · 1807 Ų buried · 34 hydrogen bonds · protein-protein
- A–C · 1322 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 3Q3O · Toluene 4 monooxygenase HD complex with phenol · 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 1.00
- 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 0.93
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 3Q3O · PDBe 3Q3O · UniProt Q6Q8Q7 · UniProt Q00460 · UniProt Q00457 · UniProt Q00459
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