Structure of PDB 7svg Chain D Binding Site BS01

Receptor Information

>7svg Chain D (length=315) Species: 1596 (Lactobacillus gasseri)

CTGLRFTDDQGNLYFGRNLDVGQDYGEGVIITPRNYPLPYKFLDNTTTKK
AVIGMGIVVDGYPSYFDCFNEDGLGIAGLNFPHFAKFSDGPIDGKINLAS
YEIMLWVTQNFTKVSDVKEALKNVNLVNEAINSSFAVAPLHWIISDKDEA
IIVEVSKQYGMKVFDDKLGVLTNSPDFNWHLTNLGNYTGLDPHDATAQSW
NGQKVAPWGVGTGSLGLPGDSIPADRFVKAAYLNVNYPTVKGEKANVAKF
FNILKSVAMIKGSVVNKLGSDEYTVYTACYSAATKTYYCNFENDFELKTY
KLDDETMNADKLITY

Ligand information

• Ligand ID: JN3
• InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
• InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
  OpenEye OEToolkits 1.5.0: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
  ACDLabs 10.04: O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
  CACTVS 3.341: C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  CACTVS 3.341: C[C@H](CCC(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]3CC[C@]12C
• Formula: C24 H40 O4
• Name: CHENODEOXYCHOLIC ACID;
  (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLAN-24-OIC ACID
• ChEMBL: CHEMBL240597
• DrugBank: DB06777
• ZINC: ZINC000003914808
• PDB chain: 7svg Chain D Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7svg Bile salt hydrolases shape the bile acid landscape and restrict Clostridioides difficile growth in the murine gut.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): V22 Y26 F67 N81 A137 L141
• Binding residue (residue number reindexed from 1): V21 Y25 F66 N80 A136 L140
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 3.5.1.-
  3.5.1.24: choloylglycine hydrolase.
  3.5.1.74: chenodeoxycholoyltaurine hydrolase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

Biological Process

• GO:0006629 lipid metabolic process

External links

• PDB: RCSB:7svg, PDBe:7svg, PDBj:7svg
• PDBsum: 7svg
• PubMed: 36914755
• UniProt: A0A805Z5R7|CBH_LACGA Conjugated bile acid hydrolase (Gene Name=bsh)