Bile Salt Hydrolase from B. longum with covalent inhibitor bound

2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.

(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)

Structural diversity of bile salt hydrolases reveals rationale for substrate selectivity

Bile salt hydrolase,BSH,Chenodeoxycholoyltaurine hydrolase,Choloylglycine hydrolase

MCTGVRFSDDEGNTYFGRNLDWSFSYGETILVTPRGYHYDTVFGAGGKAKPNAVIGVGVVMADRPMYFDCANEHGLAIAG
LNFPGYASFVHEPVEGTENVATFEFPLWVARNFDSVDEVEETLRNVTLVSQIVPGQQESLLHWFIGDGKRSIVVEQMADG
MHVHHDDVDVLTNQPTFDFHMENLRNYMCVSNEMAEPTSWGKASLTAWGAGVGMHGIPGDVSSPSRFVRVAYTNAHYPQQ
NDEAANVSRLFHTLGSVQMVDGMAKMGDGQFERTLFTSGYSSKTNTYYMNTYDDPAIRSYAMADYDMDSSELISVAR

0.2 M MgCl2, 0.1 M Tris:HCl pH 8.5, 16% (w/v) PEG 4000. Crystals formed in 1:2 ratio of protein (11.8 mg/mL) to mother liquor. 2.5 uM protein was incubated with 50 uM inhibitor for 1h at 37oC. Mixture was washed 3x with buffer in a spin concentrator and then concentrated to 11.8 mg/mL final concentration.

National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)

bile salt hydrolase, HYDROLASE-HYDROLASE INHIBITOR complex