MolNFT v1 · #128678 · protein
Crystal structure of opuac from B. subtilis in complex with arsenobetaine
5NXY · Osmotically activated L-CARNITINE/CHOLINE ABC transporter…: “Crystal structure of opuac from B. subtilis in complex with arsenobetaine”. X-ray diffraction, 1 ligand (1Y8), 5 pockets (best druggability 0.70). MolNFT v1 #128678 on…
- PDB
- 5NXY
- Type
- protein
- Length
- 539 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Osmotically activated L-CARNITINE/CHOLINE ABC transporter substrate-binding protein opucc
- UniProt
- A0A164TT67
- Ligands
- 1Y8
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Osmotically activated L-CARNITINE/CHOLINE ABC transporter substrate-binding protein opucc | protein | 272 | 46% helix, 20% strand | A0A164TT67 |
| C | Osmotically activated L-CARNITINE/CHOLINE ABC transporter substrate-binding protein opucc | protein | 267 | 45% helix, 20% strand | A0A164TT67 |
Ligands and binding sites
- 1Y8 · 2-(trimethyl-lambda~5~-arsanyl)ethanol · ligand · 2 copies · chains A, C
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 580 | 0.70 | 0.79 | 57 | empty |
| 2 | 283 | 0.67 | 0.82 | 33 | 1Y8 |
| 3 | 477 | 0.67 | 0.78 | 52 | empty |
| 4 | 403 | 0.62 | 0.77 | 48 | 1Y8 |
| 5 | 79 | 0.47 | 0.83 | 16 | empty |
Interfaces
1 interface between chains.
- A–C · 535 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 5NXY · Crystal structure of OpuAC from B. subtilis in complex with Arsenobetaine · the same entry in another collection · 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 A0A164TT67
- Elsewhere: RCSB PDB 5NXY · PDBe 5NXY · UniProt A0A164TT67
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