MolNFT v1 · #64530 · protein
Structure of P-glycoprotein reveals a molecular basis for poly- specific drug binding
3G61 · Multidrug resistance protein 1A: “Structure of P-glycoprotein reveals a molecular basis for poly- specific drug binding”. X-ray diffraction, 1 ligand (2J8), 20 pockets (best druggability 0.83). MolNFT v1 #64530 on GenesisL1: 3D…
- PDB
- 3G61
- Type
- protein
- Length
- 2,364 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug resistance protein 1A
- UniProt
- Q5I1Y5
- Ligands
- 2J8
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 60% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Multidrug resistance protein 1A | protein | 1182 | 60% helix, 8% strand | Q5I1Y5 |
Ligands and binding sites
- 2J8 · (4S,11S,18S)-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 · 4 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 | 1106 | 0.83 | 0.83 | 116 | 2J8 |
| 2 | 548 | 0.79 | 0.84 | 63 | 2J8 |
| 3 | 387 | 0.78 | 0.87 | 50 | empty |
| 4 | 330 | 0.75 | 0.86 | 51 | empty |
| 5 | 711 | 0.74 | 0.80 | 82 | empty |
Interfaces
1 interface between chains.
- A–B · 1575 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 3G61 · 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 3G61 · PDBe 3G61 · UniProt Q5I1Y5
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