title: Renin inhibitor SC-51106 complexed with human renin: discovery of a new binding site adjacent to P3.
abstract: SC-51106, a 'minimal-size' diol-based renin inhibitor lacking a P4 residue, has been co-crystallized with human renin and the structure of the complex determined by X-ray crystallography. This study defines the mode of binding of this important class of renin inhibitor, and in conjunction with molecular modeling, has led to the discovery of a new binding site adjacent to S3, which is termed the 'S3aux(iliary)' subsite.
authors.affiliation: Searle Research, Skokie, IL 60077.
authors.forename: G J
authors.initials: GJ
authors.lastname: Hanson
authors.forename: M
authors.initials: M
authors.lastname: Clare
authors.forename: N L
authors.initials: NL
authors.lastname: Summers
authors.forename: L W
authors.initials: LW
authors.lastname: Lim
authors.forename: D J
authors.initials: DJ
authors.lastname: Neidhart
authors.forename: H S
authors.initials: HS
authors.lastname: Shieh
authors.forename: A M
authors.initials: AM
authors.lastname: Stevens
mesh_terms: D000595:Amino Acid Sequence; D001665:Binding Sites; D006639:Histidine / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D006801:Humans; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D012083:Renin / Q000737:chemistry / Q000378:metabolism*; D013329:Structure-Activity Relationship; D000092502:Renin Inhibitors
chemical_list: D006639:Histidine; D012083:Renin; D000092502:Renin Inhibitors; C093095:SC 51106