MolNFT v1 · #40310 · protein
Native TOLUENE/O-xylene monooxygenase hydroxylase X-ray crystal structure
2INC · Toluene, O-xylene monooxygenase oxygenase subunit: “Native TOLUENE/O-xylene monooxygenase hydroxylase X-ray crystal structure”. X-ray diffraction, 1 ligand (FE), 12 pockets (best druggability 0.80). MolNFT v1 #40310 on GenesisL1: 3D…
- PDB
- 2INC
- Type
- protein
- Length
- 896 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toluene, O-xylene monooxygenase oxygenase subunit; Toub protein
- UniProt
- O87798, O87802, O87799
- Ligands
- FE
- 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 oxygenase subunit | protein | 491 | 66% helix, 2% strand | O87798 |
| B | Toluene, O-xylene monooxygenase oxygenase subunit | protein | 322 | 71% helix, 0% strand | O87802 |
| C | Toub protein | protein | 83 | 14% helix, 40% strand | O87799 |
Ligands and binding sites
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 | 216 | 0.80 | 0.93 | 40 | P6G |
| 2 | 116 | 0.71 | 0.92 | 21 | empty |
| 3 | 108 | 0.71 | 0.92 | 27 | empty |
| 4 | 69 | 0.56 | 0.88 | 23 | empty |
| 5 | 51 | 0.48 | 0.86 | 12 | empty |
Interfaces
2 interfaces between chains.
- A–B · 4268 Ų buried · 68 hydrogen bonds · protein-protein
- A–C · 1439 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 2INC · Native Toluene/o-xylene Monooxygenase Hydroxylase X-ray Crystal Structure · 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 O87798
- Every structure of UniProt O87802
- Every structure of UniProt O87799
- Elsewhere: RCSB PDB 2INC · PDBe 2INC · UniProt O87798 · UniProt O87802 · UniProt O87799
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