MolNFT v1 · #72223 · protein
X-ray crystal structure of TOLUENE/O-xylene monooxygenase hydroxylase T201V mutant
3N20 · Toluene O-xylene monooxygenase component: “X-ray crystal structure of TOLUENE/O-xylene monooxygenase hydroxylase T201V mutant”. X-ray diffraction, 1 ligand (FE), 13 pockets (best druggability 0.80). MolNFT v1 #72223 on GenesisL1: 3D…
- PDB
- 3N20
- 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
- UniProt
- Q6IV66, Q6IV62, Q6IV65
- Ligands
- FE
- Pockets
- 13 · 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 | protein | 491 | 65% helix, 2% strand | Q6IV66 |
| B | Toluene O-xylene monooxygenase component | protein | 322 | 72% helix, 0% strand | Q6IV62 |
| C | Toluene O-xylene monooxygenase component | protein | 83 | 14% helix, 39% strand | Q6IV65 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 2 copies · chains A
- GOL · Glycerol · additive · 4 copies · chains A, B
- P6G · Hexaethylene glycol · additive · 4 copies · chains A, C
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 | 244 | 0.80 | 0.92 | 40 | P6G |
| 2 | 124 | 0.73 | 0.92 | 21 | GOL |
| 3 | 128 | 0.72 | 0.91 | 25 | P6G |
| 4 | 89 | 0.53 | 0.84 | 26 | empty |
| 5 | 67 | 0.46 | 0.83 | 13 | empty |
Interfaces
2 interfaces between chains.
- A–B · 4241 Ų buried · 71 hydrogen bonds · protein-protein
- A–C · 1430 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 3N20 · X-ray Crystal Structure of Toluene/o-Xylene Monooxygenase Hydroxylase T201V Mutant · the same entry in another collection · chain B against B, 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 3N20 · PDBe 3N20 · UniProt Q6IV66 · UniProt Q6IV62 · UniProt Q6IV65
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