MolNFT v1 · #77723 · protein
Structure of the TOLUENE/O-xylene monooxygenase hydroxylase T201S/I276E double mutant
3RNE · Toluene O-xylene monooxygenase component: “Structure of the TOLUENE/O-xylene monooxygenase hydroxylase T201S/I276E double mutant”. X-ray diffraction, 2 ligands (FE, OH), 13 pockets (best druggability 0.77). MolNFT v1 #77723 on…
- PDB
- 3RNE
- Type
- protein
- Length
- 896 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toluene O-xylene monooxygenase component
- EC
- 1.14.-.-
- UniProt
- Q6IV66, Q6IV62, Q6IV65
- Ligands
- FE, OH
- Pockets
- 13 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 63% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toluene O-xylene monooxygenase component (EC 1.14.-.-) | protein | 491 | 65% helix, 2% strand | Q6IV66 |
| B | Toluene O-xylene monooxygenase component (EC 1.14.-.-) | protein | 322 | 72% helix, 0% strand | Q6IV62 |
| C | Toluene O-xylene monooxygenase component (EC 1.14.-.-) | protein | 83 | 16% helix, 40% strand | Q6IV65 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 175 | 0.77 | 0.93 | 38 | OH |
| 2 | 124 | 0.70 | 0.90 | 25 | empty |
| 3 | 116 | 0.70 | 0.91 | 21 | empty |
| 4 | 69 | 0.53 | 0.86 | 23 | empty |
| 5 | 56 | 0.50 | 0.85 | 11 | empty |
Interfaces
2 interfaces between chains.
- A–B · 4269 Ų buried · 69 hydrogen bonds · protein-protein
- A–C · 1448 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3RNE · Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant · 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 Q6IV66
- Every structure of UniProt Q6IV62
- Every structure of UniProt Q6IV65
- Elsewhere: RCSB PDB 3RNE · PDBe 3RNE · UniProt Q6IV66 · UniProt Q6IV62 · UniProt Q6IV65
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