Fig. 1
From: Natural ligand-nonmimetic inhibitors of the lipid-transfer protein CERT
Virtual screening of ceramide-nonmimetic inhibitors of CERT. a Structure of C16-ceramide, (1R, 3S)-HPA-12. b Affinities of (1R, 3S)-HPA-12 for the full-size CERT and CERT START domain immobilized on an SPR sensor chip were determined. The Kd values were obtained by kinetics fitting of the SPR data. c Seed compound 1 (SC1) for novel CERT inhibitors without ceramide-like structures. An SPR sensor gram of the immobilized CERT START domain at various concentrations of SC1 as the analyte is shown. The Kd value was determined by the affinity-fitting method because it could not be determined by the kinetics fitting. d Capturing of SC1 by CERT. Co-crystallography of the CERT START domain in complex with SC1 is shown. Red dashed lines, hydrogen bonds (distances are indicated in angstroms); red balls, water molecules. Residual electron density is represented as UNX (unknown atom or ion)
