MolNFT v1 · #64801 · protein
Crystal structure of the reduced toluene 4-monooxygenase hd T201A mutant complex
3GE3 · Toluene-4-monooxygenase system protein a: “Crystal structure of the reduced toluene 4-monooxygenase hd T201A mutant complex”. X-ray diffraction, 2 ligands (FE, CL), 9 pockets (best druggability 0.63). MolNFT v1 #64801 on GenesisL1…
- PDB
- 3GE3
- Type
- protein
- Length
- 980 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toluene-4-monooxygenase system protein a; Toluene-4-monooxygenase system protein E…
- EC
- 1.14.13.-
- UniProt
- Q6Q8Q7, Q00460, Q00457, Q00459
- Ligands
- FE, CL
- Pockets
- 9 · best druggability 0.63
Structure
x-ray diffraction · 4 distinct chains · 60% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toluene-4-monooxygenase system protein a (EC 1.14.13.-) | protein | 491 | 67% helix, 3% strand | Q6Q8Q7 |
| B | Toluene-4-monooxygenase system protein E (EC 1.14.13.-) | protein | 304 | 70% helix, 0% strand | Q00460 |
| C | Toluene-4-monooxygenase system protein B (EC 1.14.13.-) | protein | 83 | 17% helix, 39% strand | Q00457 |
| E | Toluene-4-monooxygenase system protein D (EC 1.14.13.-) | protein | 102 | 31% helix, 36% strand | Q00459 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 158 | 0.63 | 0.85 | 40 | empty |
| 2 | 151 | 0.61 | 0.84 | 21 | empty |
| 3 | 265 | 0.53 | 0.76 | 34 | empty |
| 4 | 91 | 0.46 | 0.81 | 21 | empty |
| 5 | 112 | 0.42 | 0.77 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–B · 4326 Ų buried · 68 hydrogen bonds · protein-protein
- A–E · 1812 Ų buried · 33 hydrogen bonds · protein-protein
- A–C · 1326 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 3GE3 · Crystal Structure of the reduced Toluene 4-Monooxygenase HD T201A mutant complex · the same entry in another collection · chain A against A, TM-score 1.00
- Q00460 · AlphaFold monomer V2.0 prediction for toluene-4-monooxygenase system, hydroxylase… · a predicted model of the same protein · chain B against A, TM-score 1.00
- Q00457 · AlphaFold monomer V2.0 prediction for toluene-4-monooxygenase system, hydroxylase… · a predicted model of the same protein · chain C against A, TM-score 0.99
- Q00459 · AlphaFold monomer V2.0 prediction for toluene-4-monooxygenase system, effector component… · a predicted model of the same protein · chain E against A, TM-score 0.93
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 Q6Q8Q7
- Every structure of UniProt Q00460
- Every structure of UniProt Q00457
- Every structure of UniProt Q00459
- Elsewhere: RCSB PDB 3GE3 · PDBe 3GE3 · UniProt Q6Q8Q7 · UniProt Q00460 · UniProt Q00457 · UniProt Q00459
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