Structure of PDB 8dml Chain H Binding Site BS01

Receptor Information

>8dml Chain H (length=132) Species: 670 (Vibrio parahaemolyticus)

DPVHFYETSYKYQAADSTYMHDVAINVSIKGNHFTSDIIIRELVKSENKN
YYNVIGHGDIIQKNTHQYYLNFDNIDVYTGTNKANMKPYKEPTSISSLIN
KSNNIRVVYLSEEYVVVEFFFYDGQIITLHRY

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: 8dml Chain H Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8dml Molecular determinants for differential activation of the bile acid receptor from the pathogen Vibrio parahaemolyticus.
• Resolution: 2.08 Å
• Binding residue (original residue number in PDB): Y81 Y118 F150
• Binding residue (residue number reindexed from 1): Y52 Y89 F121
• Annotation score: 4

External links

• PDB: RCSB:8dml, PDBe:8dml, PDBj:8dml
• PDBsum: 8dml
• PubMed: 36894018
• UniProt: Q87GI3