MolNFT v1 · #110191 · protein
X-ray structure of drosophila dopamine transporter in complex with cocaine
4XP4: “X-ray structure of drosophila dopamine transporter in complex with cocaine”. X-ray diffraction, 7 ligands (P4G, Y01, CLR), 7 pockets (best druggability 0.78). MolNFT v1 #110191 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4XP4
- Type
- protein
- Length
- 967 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dopamine transporter; Antibody fragment heavy chain-protein, 9D5-heavy chain; Antibody…
- UniProt
- Q7K4Y6
- Ligands
- P4G, Y01, CLR, COC, GLC, NA, CL
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dopamine transporter | protein | 534 | 73% helix, 1% strand | Q7K4Y6 |
| L | Antibody fragment heavy chain-protein, 9D5-heavy chain | protein | 214 | 6% helix, 54% strand | — |
| H | Antibody fragment heavy chain-protein, 9D5-light chain | protein | 219 | 4% helix, 50% strand | — |
Ligands and binding sites
- P4G · 1-ethoxy-2-(2-ethoxyethoxy)ethane · ligand · 2 copies · chains A
- Y01 · Cholesterol hemisuccinate · ligand · chains A
- CLR · Cholesterol · ligand · chains A
- COC · Cocaine · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1177 | 0.78 | 0.79 | 90 | P4G, COC |
| 2 | 365 | 0.58 | 0.76 | 51 | empty |
| 3 | 193 | 0.47 | 0.75 | 24 | empty |
| 4 | 131 | 0.43 | 0.76 | 22 | empty |
| 5 | 63 | 0.36 | 0.79 | 18 | empty |
Interfaces
3 interfaces between chains.
- L–H · 1958 Ų buried · 19 hydrogen bonds · protein-protein
- A–H · 586 Ų buried · 16 hydrogen bonds · protein-protein
- A–L · 98 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 4XP4 · X-ray structure of Drosophila dopamine transporter in complex with cocaine · the same entry in another collection · chain A against A, TM-score 1.00
- Q7K4Y6 · AlphaFold monomer V2.0 prediction for sodium-dependent dopamine transporter (Q7K4Y6) · a predicted model of the same protein · 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 Q7K4Y6
- Elsewhere: RCSB PDB 4XP4 · PDBe 4XP4 · UniProt Q7K4Y6
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