Structure of PDB 8b7z Chain D Binding Site BS01

Receptor Information

>8b7z Chain D (length=259) Species: 39490 (Eubacterium ramulus)

ADFKFEPMRSLIYVDCVSEDYRPKLQRWIYKVAIPDSISQFEPYVTKYAF
YPSFPIPPQGDRFGYARMQLTEHHWLVSDLDPRLEIKAIAETFPMDVLVW
QGQIPAAEGNPFIFAFLPMWWEKDLKGKGRTIEDGANYRFNMTIGFPEGV
DKAEGEKWLFEKVVPILQAAPECTRVLASAVKKDINGCVMDWVLEIWFEN
QSGWYKVMVDDMKALEKPSWAQQDAFPFLKPYHNVCSAAVADYTPSNNLA
NYRGYITMR

Ligand information

• Ligand ID: DQH
• InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1
• InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1[C@@H]2[C@H](C(=O)c3c(cc(cc3O2)O)O)O)O)O
  CACTVS 3.341: O[CH]1[CH](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
  ACDLabs 10.04: O=C2c3c(OC(c1ccc(O)c(O)c1)C2O)cc(O)cc3O
  CACTVS 3.341: O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
• Formula: C15 H12 O7
• Name: (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE;
  (2R,3R)-TRANS-DIHYDROQUERCETIN
• ChEMBL: CHEMBL66
• DrugBank: DB02224
• ZINC: ZINC000100018343
• PDB chain: 8b7z Chain D Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8b7z Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus .
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): S37 F41 Y48 F50 T71 H73 W75 D79 Q101 F135 F137
• Binding residue (residue number reindexed from 1): S37 F41 Y48 F50 T71 H73 W75 D79 Q101 F112 F114
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.5.1.6: chalcone isomerase.

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity
• GO:0045430 chalcone isomerase activity

External links

• PDB: RCSB:8b7z, PDBe:8b7z, PDBj:8b7z
• PDBsum: 8b7z
• PubMed: 36432010
• UniProt: V9P0A9