Structure of PDB 8blt Chain A Binding Site BS01

Receptor Information
>8blt Chain A (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
KKDGNRLVTYPFERKQIINKL
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 A 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)		Y24 F65 N79 P81 L134 A137 N171
Binding residue
(residue number reindexed from 1)		Y23 F64 N78 P80 L133 A136 N170
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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