Research workbench
Crystal structure of LeuBAT (delta6 mutant) in complex with desvenlafaxine
Analyse Crystal structure of LeuBAT (delta6 mutant) in complex with desvenlafaxine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4MMC
- Type
- protein
- Length
- 504 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.3
- Source
- Aquifex aeolicus
- Molecule
- Transporter
- UniProt
- O67854
- Ligands
- 29J, NA
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · resolution 2.3 · 1 distinct chain · 80% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transporter | protein | 504 | 80% helix, 1% strand | O67854 |
Ligands and binding sites
- 29J · 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol · ligand · 2 copies · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- BOG · octyl beta-D-glucopyranoside · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 824 | 0.79 | 0.82 | 69 | 29J |
| 2 | 91 | 0.54 | 0.85 | 18 | empty |
| 3 | 82 | 0.44 | 0.79 | 15 | empty |
| 4 | 102 | 0.37 | 0.74 | 14 | empty |
| 5 | 66 | 0.33 | 0.75 | 13 | empty |
Compared structures
- 4MMC · Crystal structure of leubat (DELTA6 mutant) in complex with desvenlafaxine · 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 4MMC · PDBe 4MMC · UniProt O67854
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