MolNFT v1 · #135060 · protein
Crystal structure of the E153Q mutant of the cftr inhibitory factor cif containing the adducted 1,2-epoxyoctane hydrolysis intermediate
5TNK: “Crystal structure of the E153Q mutant of the cftr inhibitory factor cif containing the adducted…”. X-ray diffraction, 1 ligand (7F2), 7 pockets (best druggability 0.83). MolNFT v1 #135060 on GenesisL1: 3D structure, binding sites…
- PDB
- 5TNK
- Type
- protein
- Length
- 1,179 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cftr inhibitory factor
- UniProt
- A0A0M3KL26
- Ligands
- 7F2
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Cftr inhibitory factor | protein | 297 | 42% helix, 18% strand | A0A0M3KL26 |
| B | Cftr inhibitory factor | protein | 293 | 43% helix, 20% strand | A0A0M3KL26 |
| C | Cftr inhibitory factor | protein | 292 | 42% 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
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 271 | 0.83 | 0.94 | 41 | empty |
| 2 | 796 | 0.79 | 0.82 | 112 | empty |
| 3 | 57 | 0.69 | 0.96 | 18 | 7F2 |
| 4 | 53 | 0.67 | 0.95 | 18 | 7F2 |
| 5 | 309 | 0.65 | 0.81 | 35 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1456 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 1420 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 630 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 612 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 441 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent, 4 disulfide (covalent ligand, disulfide).
Compared structures
- 5TNK · 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 5TNK · PDBe 5TNK · UniProt A0A0M3KL26
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