MolNFT v1 · #111653 · protein
Crystal structure of the cftr inhibitory factor cif bound to tiratricol
4YX9: “Crystal structure of the cftr inhibitory factor cif bound to tiratricol”. X-ray diffraction, 1 ligand (4HY), 10 pockets (best druggability 0.81). MolNFT v1 #111653 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4YX9
- Type
- protein
- Length
- 1,172 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cftr inhibitory factor
- UniProt
- Q02P97
- Ligands
- 4HY
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Cftr inhibitory factor | protein | 293 | 42% helix, 20% strand | Q02P97 |
Ligands and binding sites
- 4HY · [4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-acetic acid · ligand · 4 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 715 | 0.81 | 0.85 | 102 | 4HY |
| 2 | 284 | 0.79 | 0.91 | 42 | empty |
| 3 | 264 | 0.63 | 0.81 | 43 | 4HY |
| 4 | 269 | 0.62 | 0.80 | 29 | empty |
| 5 | 244 | 0.62 | 0.81 | 30 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1421 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1415 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 623 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 615 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 394 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 3 covalent (disulfide, covalent ligand).
Compared structures
- 4YX9 · Crystal structure of the CFTR inhibitory factor Cif bound to tiratricol · 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 Q02P97
- Elsewhere: RCSB PDB 4YX9 · PDBe 4YX9 · UniProt Q02P97
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