MolNFT v1 · #57957 · protein
Structures of the multidrug exporter acrb reveal a proximal multisite drug-binding pocket
3AOC · Acriflavine resistance protein B: “Structures of the multidrug exporter acrb reveal a proximal multisite drug-binding pocket”. X-ray diffraction, 1 ligand (ERY), 20 pockets (best druggability 0.87). MolNFT v1 #57957 on GenesisL1: 3D…
- PDB
- 3AOC
- Type
- protein
- Length
- 3,066 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acriflavine resistance protein B
- UniProt
- P31224
- Ligands
- ERY
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Acriflavine resistance protein B | protein | 1022 | 43% helix, 16% strand | P31224 |
Ligands and binding sites
- ERY · Erythromycin A · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 691 | 0.87 | 0.91 | 102 | empty |
| 2 | 750 | 0.86 | 0.90 | 92 | empty |
| 3 | 520 | 0.84 | 0.90 | 64 | ERY |
| 4 | 581 | 0.83 | 0.88 | 90 | empty |
| 5 | 488 | 0.77 | 0.85 | 48 | empty |
Interfaces
3 interfaces between chains.
- A–C · 3517 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 3317 Ų buried · 33 hydrogen bonds · protein-protein
- A–B · 3033 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3AOC · Structures of the multidrug exporter AcrB reveal a proximal multisite drug-binding pocket · the same entry in another collection · chain A against A, TM-score 1.00
- P31224 · AlphaFold monomer V2.0 prediction for multidrug efflux pump subunit acrb (P31224) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P31224
- Elsewhere: RCSB PDB 3AOC · PDBe 3AOC · UniProt P31224
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