MolNFT v1 · #110204 · protein
X-ray structure of drosophila dopamine transporter with subsiteb mutations (D121G/S426M) bound to 3,4DICHLOROPHENETHYLAMINE
4XPH: “X-ray structure of drosophila dopamine transporter with subsiteb mutations (D121G/S426M) bound to…”. X-ray diffraction, 7 ligands (CLR, P4G, 42J), 11 pockets (best druggability 0.74). MolNFT v1 #110204 on GenesisL1: 3D structure…
- PDB
- 4XPH
- Type
- protein
- Length
- 967 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transporter; Antibody fragment light chain; Antibody fragment heavy chain
- UniProt
- Q9NB97
- Ligands
- CLR, P4G, 42J, BGC, GLC, NA, CL
- Pockets
- 11 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transporter | protein | 534 | 73% helix, 1% strand | Q9NB97 |
| L | Antibody fragment light chain | protein | 214 | 7% helix, 52% strand | — |
| H | Antibody fragment heavy chain | protein | 219 | 5% helix, 51% strand | — |
Ligands and binding sites
- CLR · Cholesterol · ligand · 2 copies · chains A
- P4G · 1-ethoxy-2-(2-ethoxyethoxy)ethane · ligand · chains A
- 42J · 2-(3,4-dichlorophenyl)ethanamine · ligand · chains A
- BGC · beta-D-glucopyranose · sugar · chains A
- GLC · alpha-D-glucopyranose · sugar · chains A
- NA · Sodium ion · metal · 3 copies · chains A, L
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 886 | 0.74 | 0.78 | 79 | empty |
| 2 | 87 | 0.74 | 0.97 | 19 | 42J |
| 3 | 450 | 0.62 | 0.76 | 51 | empty |
| 4 | 185 | 0.51 | 0.77 | 23 | empty |
| 5 | 151 | 0.46 | 0.76 | 22 | empty |
Interfaces
3 interfaces between chains.
- L–H · 2020 Ų buried · 20 hydrogen bonds · protein-protein
- A–H · 564 Ų buried · 23 hydrogen bonds · protein-protein
- A–L · 94 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 4XPH · X-ray structure of Drosophila dopamine transporter with subsiteB mutations (D121G/S426M)… · 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 Q9NB97
- Elsewhere: RCSB PDB 4XPH · PDBe 4XPH · UniProt Q9NB97
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.