Research workbench
Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (cftr)
Analyse Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6O2P
- Type
- protein
- Length
- 1,196 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cystic fibrosis transmembrane conductance regulator; Unknown peptide
- EC
- 3.6.3.49
- UniProt
- P13569
- Ligands
- POV, ATP, AJP, VX7, MG
- Pockets
- 20 · best druggability 0.88
Structure
electron microscopy · 2 distinct chains · 63% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cystic fibrosis transmembrane conductance regulator (EC 3.6.3.49) | protein | 1179 | 63% helix, 10% strand | P13569 |
| B | Unknown peptide | protein | 17 | 47% helix, 0% strand | — |
Ligands and binding sites
- POV · (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate · ligand · 6 copies · chains A
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A
- AJP · Digitonin · ligand · chains A
- VX7 · N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 842 | 0.88 | 0.91 | 98 | MG, ATP |
| 2 | 602 | 0.85 | 0.90 | 58 | empty |
| 3 | 364 | 0.80 | 0.90 | 57 | empty |
| 4 | 211 | 0.78 | 0.93 | 41 | MG, ATP |
| 5 | 197 | 0.65 | 0.84 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 611 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6O2P · Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR) · the same entry in another collection · chain A against A, TM-score 1.00
- P13569 · AlphaFold monomer V2.0 prediction for cystic fibrosis transmembrane conductance regulator… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P13569
- Elsewhere: RCSB PDB 6O2P · PDBe 6O2P · UniProt P13569
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