MolNFT v1 · #50306 · protein
ABC-transporter choline binding protein in complex with choline
2REG · Putative glycine betaine-binding ABC transporter protein: “ABC-transporter choline binding protein in complex with choline”. X-ray diffraction, 1 ligand (CHT), 2 pockets (best druggability 0.53). MolNFT v1 #50306 on GenesisL1: 3D…
- PDB
- 2REG
- Type
- protein
- Length
- 579 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative glycine betaine-binding ABC transporter protein
- UniProt
- Q92N37
- Ligands
- CHT
- Pockets
- 2 · best druggability 0.53
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative glycine betaine-binding ABC transporter protein | protein | 290 | 47% helix, 22% strand | Q92N37 |
| B | Putative glycine betaine-binding ABC transporter protein | protein | 289 | 48% helix, 21% strand | Q92N37 |
Ligands and binding sites
- CHT · Choline ion · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 133 | 0.53 | 0.81 | 22 | empty |
| 2 | 153 | 0.43 | 0.75 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 370 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2REG · ABC-transporter choline binding protein in complex with choline · 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 Q92N37
- Elsewhere: RCSB PDB 2REG · PDBe 2REG · UniProt Q92N37
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