MolNFT v1 · #110192 · protein
X-ray structure of drosophila dopamine transporter bound to cocaine analogue-RTI55
4XP5 · Dopamine transporter, isoform B: “X-ray structure of drosophila dopamine transporter bound to cocaine analogue-RTI55”. X-ray diffraction, 6 ligands (CLR, 42F, P4G), 8 pockets (best druggability 0.80). MolNFT v1 #110192 on GenesisL1…
- PDB
- 4XP5
- Type
- protein
- Length
- 966 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dopamine transporter, isoform B; Antibody fragment heavy chain-protein, 9D5-heavy chain…
- UniProt
- A0A0B4KEX2
- Ligands
- CLR, 42F, P4G, GLC, NA, CL
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dopamine transporter, isoform B | protein | 534 | 73% helix, 1% strand | A0A0B4KEX2 |
| L | Antibody fragment heavy chain-protein, 9D5-heavy chain | protein | 213 | 5% helix, 53% strand | — |
| H | Ighg protein | protein | 219 | 3% helix, 48% strand | — |
Ligands and binding sites
- CLR · Cholesterol · ligand · 2 copies · chains A
- 42F · methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate · ligand · chains A
- P4G · 1-ethoxy-2-(2-ethoxyethoxy)ethane · 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
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1061 | 0.80 | 0.81 | 79 | 42F, P4G |
| 2 | 400 | 0.59 | 0.75 | 51 | empty |
| 3 | 145 | 0.43 | 0.75 | 20 | empty |
| 4 | 111 | 0.42 | 0.77 | 13 | empty |
| 5 | 111 | 0.40 | 0.76 | 19 | empty |
Interfaces
3 interfaces between chains.
- L–H · 2058 Ų buried · 24 hydrogen bonds · protein-protein
- A–H · 588 Ų buried · 24 hydrogen bonds · protein-protein
- A–L · 126 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 4XP5 · X-ray structure of Drosophila dopamine transporter bound to cocaine analogue-RTI55 · 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 A0A0B4KEX2
- Elsewhere: RCSB PDB 4XP5 · PDBe 4XP5 · UniProt A0A0B4KEX2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.