MolNFT v1 · #77718 · protein
Structure of the TOLUENE/O-xylene monooxygenase hydroxylase T201S/L272E double mutant
3RN9 · Toluene O-xylene monooxygenase component: “Structure of the TOLUENE/O-xylene monooxygenase hydroxylase T201S/L272E double mutant”. X-ray diffraction, 3 ligands (FE, OH, SO4), 12 pockets (best druggability 0.77). MolNFT v1 #77718 on…
- PDB
- 3RN9
- Type
- protein
- Length
- 898 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, SO4
- Pockets
- 12 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 62% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toluene O-xylene monooxygenase component (EC 1.14.-.-) | protein | 491 | 63% helix, 2% strand | Q6IV66 |
| B | Toluene O-xylene monooxygenase component (EC 1.14.-.-) | protein | 323 | 72% helix, 0% strand | Q6IV62 |
| C | Toluene O-xylene monooxygenase component (EC 1.14.-.-) | protein | 84 | 14% helix, 38% strand | Q6IV65 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 2 copies · chains A
- OH · Hydroxide ion · ion · chains A
- SO4 · Sulfate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · chains A
- 1PE · Pentaethylene glycol · 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 | 159 | 0.77 | 0.93 | 40 | EDO |
| 2 | 113 | 0.73 | 0.93 | 21 | 1PE |
| 3 | 107 | 0.70 | 0.92 | 21 | empty |
| 4 | 58 | 0.50 | 0.86 | 20 | empty |
| 5 | 110 | 0.45 | 0.78 | 24 | empty |
Interfaces
2 interfaces between chains.
- A–B · 4267 Ų buried · 76 hydrogen bonds · protein-protein
- A–C · 1454 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3RN9 · Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase T201S/L272E 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 3RN9 · PDBe 3RN9 · UniProt Q6IV66 · UniProt Q6IV62 · UniProt Q6IV65
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