Crystal structure of cholesteryl ester transfer protein in complex with inhibitors

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 46% strand (DSSP).

Ligands and binding sites

• 2OB · Cholesteryl oleate · ligand · 2 copies · chains A
• DLP · 1,2-dilinoleoyl-sn-glycero-3-phosphocholine · ligand · chains A
• 0RP · ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
• MAN · alpha-D-mannopyranose · sugar
• FUC · alpha-L-fucopyranose · sugar · chains A
• CL · Chloride ion · ion · chains A
• PGE · Triethylene glycol · additive · 2 copies · chains A

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 1 disulfide, 1 glycan (disulfide, N-glycosylation).

Compared structures

• 4EWS · Crystal structure of cholesteryl ester transfer protein in complex with inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
• P11597 · AlphaFold monomer V2.0 prediction for cholesteryl ester transfer protein (P11597) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P11597
• Elsewhere: RCSB PDB 4EWS · PDBe 4EWS · UniProt P11597