MolNFT v1 · #61298 · protein
Crystal structure of toluene 4-monoxygenase hydroxylase
3DHG · Toluene 4-monooxygenase hydroxylase alpha subunit: “Crystal structure of toluene 4-monoxygenase hydroxylase”. X-ray diffraction, 3 ligands (CA, FE, AZI), 20 pockets (best druggability 0.79). MolNFT v1 #61298 on GenesisL1: 3D…
- PDB
- 3DHG
- Type
- protein
- Length
- 1,754 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toluene 4-monooxygenase hydroxylase alpha subunit; Toluene 4-monooxygenase hydroxylase…
- EC
- 1.14.13.-
- UniProt
- Q6Q8Q7, Q6Q8Q3, Q00457
- Ligands
- CA, FE, AZI
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 5 distinct chains · 62% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toluene 4-monooxygenase hydroxylase alpha subunit | protein | 491 | 68% helix, 3% strand | Q6Q8Q7 |
| B, E | Toluene 4-monooxygenase hydroxylase beta subunit | protein | 304 | 71% helix, 0% strand | Q6Q8Q3 |
| C | Toluene 4-monooxygenase hydroxylase gamma subunit (EC 1.14.13.-) | protein | 82 | 16% helix, 38% strand | Q00457 |
| D | Toluene 4-monooxygenase hydroxylase alpha subunit | protein | 492 | 66% helix, 3% strand | Q6Q8Q7 |
| F | Toluene 4-monooxygenase hydroxylase gamma subunit (EC 1.14.13.-) | protein | 81 | 16% helix, 36% strand | Q00457 |
Ligands and binding sites
- CA · Calcium ion · metal · 9 copies · chains B, E, C, D, F
- FE · Fe (III) ion · metal · 4 copies · chains A, D
- AZI · Azide ion · ion · chains 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, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 503 | 0.79 | 0.86 | 70 | CA |
| 2 | 425 | 0.76 | 0.85 | 66 | empty |
| 3 | 68 | 0.74 | 0.98 | 18 | AZI |
| 4 | 54 | 0.72 | 0.98 | 21 | empty |
| 5 | 180 | 0.72 | 0.89 | 32 | empty |
Interfaces
6 interfaces between chains.
- D–E · 4382 Ų buried · 65 hydrogen bonds · protein-protein
- A–B · 4372 Ų buried · 63 hydrogen bonds · protein-protein
- A–C · 1358 Ų buried · 23 hydrogen bonds · protein-protein
- D–F · 1322 Ų buried · 23 hydrogen bonds · protein-protein
- A–D · 682 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3DHG · Crystal Structure of Toluene 4-Monoxygenase Hydroxylase · the same entry in another collection · chain F against F, TM-score 1.00
- Q00457 · AlphaFold monomer V2.0 prediction for toluene-4-monooxygenase system, hydroxylase… · a predicted model of the same protein · chain F against A, TM-score 0.99
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 Q6Q8Q3
- Every structure of UniProt Q00457
- Elsewhere: RCSB PDB 3DHG · PDBe 3DHG · UniProt Q6Q8Q7 · UniProt Q6Q8Q3 · UniProt Q00457
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.