MolNFT v1 · #100054 · protein
Crystal structure of leubat (DELTA13 mutant) in complex with paroxetine
4MM4 · Transporter: “Crystal structure of leubat (DELTA13 mutant) in complex with paroxetine”. X-ray diffraction, 3 ligands (8PR, NA, CL), 12 pockets (best druggability 0.81). MolNFT v1 #100054 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4MM4
- Type
- protein
- Length
- 996 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transporter
- UniProt
- O67854
- Ligands
- 8PR, NA, CL
- Pockets
- 12 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transporter | protein | 497 | 78% helix, 1% strand | O67854 |
| B | Transporter | protein | 499 | 78% helix, 1% strand | O67854 |
Ligands and binding sites
- 8PR · Paroxetine · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 534 | 0.81 | 0.87 | 52 | empty |
| 2 | 760 | 0.78 | 0.81 | 72 | NA, 8PR |
| 3 | 778 | 0.77 | 0.81 | 66 | 8PR |
| 4 | 102 | 0.60 | 0.86 | 19 | empty |
| 5 | 97 | 0.56 | 0.85 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1404 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4MM4 · Crystal structure of LeuBAT (delta13 mutant) in complex with paroxetine · 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 O67854
- Elsewhere: RCSB PDB 4MM4 · PDBe 4MM4 · UniProt O67854
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