MolNFT v1 · #121070 · protein
Crystal structure of the cftr inhibitory factor cif bound to the inhibitor KB2115
5HKB · Cftr inhibitory factor (cif): “Crystal structure of the cftr inhibitory factor cif bound to the inhibitor KB2115”. X-ray diffraction, 1 ligand (64L), 9 pockets (best druggability 0.79). MolNFT v1 #121070 on GenesisL1: 3D structure…
- PDB
- 5HKB
- Type
- protein
- Length
- 1,188 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cftr inhibitory factor (cif)
- UniProt
- A0A0M3KL26
- Ligands
- 64L
- Pockets
- 9 · best druggability 0.79
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 (cif) | protein | 297 | 42% helix, 20% strand | A0A0M3KL26 |
Ligands and binding sites
- 64L · Kb2115 · ligand · 4 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 586 | 0.79 | 0.85 | 78 | 64L, ACT |
| 2 | 377 | 0.77 | 0.87 | 56 | empty |
| 3 | 487 | 0.72 | 0.82 | 53 | 64L, ACT |
| 4 | 173 | 0.63 | 0.84 | 24 | 64L, ACT |
| 5 | 276 | 0.62 | 0.80 | 30 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1432 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1418 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 670 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 663 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 424 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 5HKB · Crystal structure of the CFTR inhibitory factor Cif bound to the inhibitor KB2115 · 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 5HKB · PDBe 5HKB · UniProt A0A0M3KL26
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