MolNFT v1 · #19986 · protein
Cystic fibrosis transmembrane conductance regulator (cftr) nucleotide- binding domain one (NBD1) with ATP
1R0X: “Cystic fibrosis transmembrane conductance regulator (cftr) nucleotide- binding domain one (NBD1) with ATP”. X-ray diffraction, 2 ligands (ATP, MG), 10 pockets (best druggability 0.66). MolNFT v1 #19986 on GenesisL1: 3D structure…
- PDB
- 1R0X
- Type
- protein
- Length
- 1,057 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cystic fibrosis transmembrane conductance regulator
- UniProt
- P26361
- Ligands
- ATP, MG
- Pockets
- 10 · best druggability 0.66
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cystic fibrosis transmembrane conductance regulator | protein | 264 | 42% helix, 23% strand | P26361 |
| B | Cystic fibrosis transmembrane conductance regulator | protein | 265 | 43% helix, 23% strand | P26361 |
| C | Cystic fibrosis transmembrane conductance regulator | protein | 265 | 41% helix, 23% strand | P26361 |
| D | Cystic fibrosis transmembrane conductance regulator | protein | 263 | 42% helix, 23% strand | P26361 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- ACY · Acetic acid · additive · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 517 | 0.66 | 0.77 | 41 | empty |
| 2 | 313 | 0.60 | 0.78 | 47 | MG, ATP |
| 3 | 303 | 0.54 | 0.75 | 35 | empty |
| 4 | 194 | 0.51 | 0.77 | 37 | MG, ATP |
| 5 | 196 | 0.50 | 0.76 | 21 | empty |
Interfaces
3 interfaces between chains.
- A–B · 769 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 589 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 283 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 1R0X · Cystic fibrosis transmembrane conductance regulator (CFTR) nucleotide-binding domain one… · the same entry in another collection · chain D against D, TM-score 1.00
- P26361 · AlphaFold monomer V2.0 prediction for cystic fibrosis transmembrane conductance regulator… · a predicted model of the same protein · chain D against A, TM-score 0.92
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 P26361
- Elsewhere: RCSB PDB 1R0X · PDBe 1R0X · UniProt P26361
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