Research workbench
Structure of P-glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding
Analyse Structure of P-glycoprotein Reveals a Molecular Basis for Poly-Specific Drug… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3G60
- Type
- protein
- Length
- 2,364 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 4.4
- Source
- Mus musculus
- Molecule
- Multidrug resistance protein 1a
- UniProt
- Q5I1Y5
- Ligands
- 0JZ
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · resolution 4.4 · 1 distinct chain · 61% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Multidrug resistance protein 1a | protein | 1182 | 61% helix, 8% strand | Q5I1Y5 |
Ligands and binding sites
- 0JZ · (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1033 | 0.84 | 0.84 | 129 | 0JZ |
| 2 | 1111 | 0.80 | 0.81 | 115 | 0JZ |
| 3 | 349 | 0.74 | 0.85 | 49 | empty |
| 4 | 1070 | 0.73 | 0.76 | 96 | empty |
| 5 | 297 | 0.73 | 0.85 | 45 | empty |
Interfaces
1 interface between chains.
- A–B · 1636 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 3G60 · Structure of P-glycoprotein reveals a molecular basis for poly- specific drug binding · 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 Q5I1Y5
- Elsewhere: RCSB PDB 3G60 · PDBe 3G60 · UniProt Q5I1Y5
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