Research workbench
Structure of the TOLUENE/O-xylene monooxygenase hydroxylase T201S/I100A double mutant
Analyse Structure of the TOLUENE/O-xylene monooxygenase hydroxylase T201S/I100A double… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3RNC
- 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
- 12 · best druggability 0.80
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 | 66% 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, 39% strand | Q6IV65 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 2 copies · chains A
- OH · Hydroxide ion · ion · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 217 | 0.80 | 0.93 | 38 | EDO |
| 2 | 121 | 0.74 | 0.93 | 23 | empty |
| 3 | 103 | 0.72 | 0.93 | 21 | empty |
| 4 | 82 | 0.53 | 0.85 | 28 | empty |
| 5 | 71 | 0.49 | 0.84 | 16 | empty |
Interfaces
2 interfaces between chains.
- A–B · 4242 Ų buried · 73 hydrogen bonds · protein-protein
- A–C · 1429 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 3RNC · Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase T201S/I100A 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 3RNC · PDBe 3RNC · UniProt Q6IV66 · UniProt Q6IV62 · UniProt Q6IV65
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