MolNFT v1 · #75947 · protein + DNA
Crystal structure of bmrr bound to acetylcholine
3Q5S · Multidrug-efflux transporter 1 regulator: “Crystal structure of bmrr bound to acetylcholine”. X-ray diffraction, 1 ligand (ACH), 2 pockets (best druggability 0.65). MolNFT v1 #75947 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3Q5S
- Type
- protein + DNA
- Length
- 298 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug-efflux transporter 1 regulator; 23 bp promoter DNA
- UniProt
- P39075
- Ligands
- ACH
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Multidrug-efflux transporter 1 regulator | protein | 275 | 42% helix, 25% strand | P39075 |
| B | 23 bp promoter DNA | dna | 23 | — | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 130 | 0.65 | 0.87 | 29 | empty |
| 2 | 196 | 0.56 | 0.79 | 27 | ACH |
Interfaces
1 interface between chains.
- A–B · 323 Ų buried · 10 hydrogen bonds · protein-nucleic
Compared structures
- 3Q5S · Crystal structure of BmrR bound to Acetylcholine · the same entry in another collection · chain A against A, TM-score 1.00
- P39075 · AlphaFold monomer V2.0 prediction for multidrug-efflux transporter 1 regulator (P39075) · a predicted model of the same protein · chain A 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 P39075
- Elsewhere: RCSB PDB 3Q5S · PDBe 3Q5S · UniProt P39075
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