Structure of PDB 8blt Chain D Binding Site BS01

Receptor Information

>8blt Chain D (length=319) Species: 1624 (Ligilactobacillus salivarius)

CTAITLNGNSNYFGRNLDLDFSYGEEVIITPAEYEFKFRKEKAIKNHKSL
IGVGIVANDYPLYFDAINEDGLGMAGLNFPGNAYYSDALENDKDNITPFE
FIPWILGQCSDVNEARNLVEKINLINLSFSEQLPLAGLHWLIADREKSIV
VEVTKSGVHIYDNPIGILTNNPEFNYQMYNLNKYRNLSISTPQNTFSDSV
DLKVDGTGFGGIGLPGDVSPESRFVRATFSKLNSSKGMTVEEDITQFFHI
LGTVEQIKGVNKTESGKEEYTVYSNCYDLDNKTLYYTTYENRQIVAVTLN
KGNRLVTYPFERKQIINKL

Ligand information

• Ligand ID: TCH
• InChI: InChI=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
• InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
  ACDLabs 12.01: O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
  CACTVS 3.370: C[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 3.370: C[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 1.7.2: C[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
• Formula: C26 H45 N O7 S
• Name: TAUROCHOLIC ACID
• ChEMBL: CHEMBL224867
• DrugBank: DB04348
• ZINC: ZINC000008214684
• PDB chain: 8blt Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8blt Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): G207 T208
• Binding residue (residue number reindexed from 1): G206 T207
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:8blt, PDBe:8blt, PDBj:8blt
• PDBsum: 8blt
• PubMed: 36963397
• UniProt: J7H3P9