Structure of PDB 8bls Chain A Binding Site BS01

Receptor Information

>8bls Chain A (length=321) Species: 1624 (Ligilactobacillus salivarius)

CTAITLNGNSNYFGRNLDLDFSYGEEVIITPAEYEFKFRKEKAIKNHKSL
IGVGIVANDYPLYFDAINEDGLGMAGLNFPGNAYYSDALENDKDNITPFE
FIPWILGQCSDVNEARNLVEKINLINLSFSEQLPLAGLHWLIADREKSIV
VEVTKSGVHIYDNPIGILTNNPEFNYQMYNLNKYRNLSISTPQNTFSDSV
DLKVDGTGFGGIGLPGDVSPESRFVRATFSKLNSSKGMTVEEDITQFFHI
LGTVEQIKGVNKTESGKEEYTVYSNCYDLDNKTLYYTTYENRQIVAVTLN
GNRLVTYPFERKQIINKLNLE

Ligand information

• Ligand ID: GCH
• InChI: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
• InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
• SMILES:
  CACTVS 3.341: C[C@H](CCC(=O)NCC(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
  ACDLabs 10.04: O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
  CACTVS 3.341: C[CH](CCC(=O)NCC(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 1.5.0: C[C@H](CCC(=O)NCC(=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
  OpenEye OEToolkits 1.5.0: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• Formula: C26 H43 N O6
• Name: GLYCOCHOLIC ACID;
  N-CHOLYLGLYCINE
• ChEMBL: CHEMBL411070
• ZINC: ZINC000008143774
• PDB chain: 8bls Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8bls 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): Y24 Y64 F65 N79 F100 A137
• Binding residue (residue number reindexed from 1): Y23 Y63 F64 N78 F99 A136
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

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