Structure of PDB 7dnn Chain A Binding Site BS01

Receptor Information

>7dnn Chain A (length=336) Species: 1077972 (Arthrobacter globiformis NBRC 12137)

EGIAGSGIELGITLYSLTSEFAAGLYTPETLIKAVADEGLGPGVEFNIAQ
MLRTYPDVDDDFVKLWRDSMDRYGLTPSAVGTNLDMGRRKDRDMTPDEEY
DFFAAQLRTANKLGFHRVVIRSAGKELLRRLLPLAEKYDQKLGYEIHAPQ
GPNDPKILQIREMYAELGSDRLGFTADFSSTMHSLSPTLFRTLTQMGLPE
EHFAVMQDIWRKPLPMQERNQEFEDYLRANNFDPAQLGPFTRLAFNMHGL
VPPEEWLDIMPQIFHVHAKFYDIDENGNEPAMDIPRIVRQFVKGGYRGYL
SSEWEGHAFADLGESDPIDLVKKQHSLMRRAIEEAV

Ligand information

• Ligand ID: H9R
• InChI: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
• InChIKey: ODBRNZZJSYPIDI-VJXVFPJBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)O2)O)O
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O2)O)O
  CACTVS 3.385: OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4
  CACTVS 3.385: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4
• Formula: C21 H20 O11
• Name: 2-[3,4-bis(oxidanyl)phenyl]-6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
• ChEMBL: CHEMBL239559
• ZINC: ZINC000004349262
• PDB chain: 7dnn Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7dnn Structural basis for the metabolism of xenobiotic C-glycosides by intestinal bacteria
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): Y17 S124 E147 H149 L245 N248 M249 A310
• Binding residue (residue number reindexed from 1): Y15 S122 E145 H147 L243 N246 M247 A308
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:7dnn, PDBe:7dnn, PDBj:7dnn
• PDBsum: 7dnn
• UniProt: H0QPL9