Crystal structure of the E153Q mutant of the cftr inhibitory factor cif containing the adducted 4-vinyl-1-cyclohexene 1,2-epoxide hydrolysis intermediate

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 20% strand (DSSP).

Ligands and binding sites

• BVH · (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol · ligand · 3 copies · chains B, C, D
• DVH · (1S,2S,4R)-4-ethenylcyclohexane-1,2-diol · ligand · 3 copies · chains B, C, D
• AVH · (1R,2R,4R)-4-ethenylcyclohexane-1,2-diol · ligand · chains A
• 8MD · (1S,2S,4S)-4-ethenylcyclohexane-1,2-diol · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–B · 1426 Ų buried · 14 hydrogen bonds · protein-protein
• C–D · 1410 Ų buried · 16 hydrogen bonds · protein-protein
• B–C · 608 Ų buried · 4 hydrogen bonds · protein-protein
• A–D · 604 Ų buried · 4 hydrogen bonds · protein-protein
• A–C · 420 Ų buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 covalent, 4 disulfide (covalent ligand, disulfide).

Compared structures

• 5TNJ · 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 5TNJ · PDBe 5TNJ · UniProt A0A0M3KL26