Structure of PDB 8blt Chain B Binding Site BS02

Receptor Information
>8blt Chain B (length=321) Species: 1624 (Ligilactobacillus salivarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CTAITLNGNSNYFGRNLDLDFSYGEEVIITPAEYEFKFRKEKAIKNHKSL
IGVGIVANDYPLYFDAINEDGLGMAGLNFPGNAYYSDALENDKDNITPFE
FIPWILGQCSDVNEARNLVEKINLINLSFSEQLPLAGLHWLIADREKSIV
VEVTKSGVHIYDNPIGILTNNPEFNYQMYNLNKYRNLSISTPQNTFSDSV
DLKVDGTGFGGIGLPGDVSPESRFVRATFSKLNSSKGMTVEEDITQFFHI
LGTVEQIKGVNKTESGKEEYTVYSNCYDLDNKTLYYTTYENRQIVAVTLN
KDDGNRLVTYPFERKQIINKL
Ligand information
Ligand IDTCH
InChIInChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKeyWBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
ACDLabs 12.01O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
CACTVS 3.370C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
CACTVS 3.370C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.7.2C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
FormulaC26 H45 N O7 S
NameTAUROCHOLIC ACID
ChEMBLCHEMBL224867
DrugBankDB04348
ZINCZINC000008214684
PDB chain8blt Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8blt Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C2 D19 L20 Y24 L63 Y64 F65 N79 F100 E270
Binding residue
(residue number reindexed from 1)		C1 D18 L19 Y23 L62 Y63 F64 N78 F99 E269
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:8blt, PDBe:8blt, PDBj:8blt
PDBsum8blt
PubMed36963397
UniProtJ7H3P9

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