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Crystal structure of the E153Q mutant of the cftr inhibitory factor cif containing the adducted (S)-1,2-epoxyoctane hydrolysis intermediate
Analyse Crystal structure of the E153Q mutant of the cftr inhibitory factor cif… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5TNN
- Type
- protein
- Length
- 1,176 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cftr inhibitory factor
- UniProt
- A0A0M3KL26
- Ligands
- 7F2
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Cftr inhibitory factor | protein | 293 | 43% helix, 20% strand | A0A0M3KL26 |
| D | Cftr inhibitory factor | protein | 297 | 43% helix, 20% strand | A0A0M3KL26 |
Ligands and binding sites
- 7F2 · (2R)-octane-1,2-diol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 292 | 0.80 | 0.91 | 44 | empty |
| 2 | 269 | 0.79 | 0.91 | 43 | empty |
| 3 | 66 | 0.71 | 0.96 | 20 | 7F2 |
| 4 | 54 | 0.69 | 0.97 | 20 | 7F2 |
| 5 | 334 | 0.64 | 0.79 | 38 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1428 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1421 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 632 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 619 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 449 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent, 4 disulfide (covalent ligand, disulfide).
Compared structures
- 5TNN · Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the… · 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 A0A0M3KL26
- Elsewhere: RCSB PDB 5TNN · PDBe 5TNN · UniProt A0A0M3KL26
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