MolNFT v1 · #85250 · protein
Structure of the tetracycline degrading monooxygenase tetx in complex with tigecycline
4A6N · TETX2 protein: “Structure of the tetracycline degrading monooxygenase tetx in complex with tigecycline”. X-ray diffraction, 3 ligands (FAD, T1C, SO4), 13 pockets (best druggability 0.79). MolNFT v1 #85250 on GenesisL1: 3D structure…
- PDB
- 4A6N
- Type
- protein
- Length
- 1,470 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TETX2 protein
- UniProt
- Q93L51
- Ligands
- FAD, T1C, SO4
- Pockets
- 13 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | TETX2 protein | protein | 368 | 33% helix, 26% strand | Q93L51 |
| B | TETX2 protein | protein | 368 | 32% helix, 26% strand | Q93L51 |
| C, D | TETX2 protein | protein | 367 | 32% helix, 25% strand | Q93L51 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- T1C · Tigecycline · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 11 copies · chains A, D, B, 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 750 | 0.79 | 0.83 | 68 | empty |
| 2 | 877 | 0.78 | 0.81 | 72 | FAD, T1C |
| 3 | 1123 | 0.77 | 0.79 | 85 | FAD, T1C |
| 4 | 1141 | 0.77 | 0.79 | 86 | FAD, T1C |
| 5 | 1151 | 0.77 | 0.79 | 87 | FAD, T1C |
Interfaces
4 interfaces between chains.
- A–D · 933 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 478 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 226 Ų buried · 0 hydrogen bonds · protein-protein
- C–D · 173 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4A6N · Structure of the tetracycline degrading monooxygenase tetx in complex with tigecycline · the same entry in another collection · chain A against A, TM-score 1.00
- Q93L51 · AlphaFold monomer V2.0 prediction for flavin-dependent monooxygenase (Q93L51) · a predicted model of the same protein · 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 Q93L51
- Elsewhere: RCSB PDB 4A6N · PDBe 4A6N · UniProt Q93L51
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