Structure of PDB 7poq Chain A Binding Site BS02

Receptor Information

>7poq Chain A (length=344) Species: 817 (Bacteroides fragilis)

VTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKI
QLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMN
EIAEFYAAPFKKTRAINEKEAFECIYDSKYPVSVKINVDKAKKILNLPEC
DYINDYIKTVPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHG
LKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFL
IRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHI
LGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD

Ligand information

• Ligand ID: 7WK
• InChI: InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1
• InChIKey: IUPYLWAXGAJZQC-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)([C@@H](COc1cccc2c1N(C(=O)C=C2OC)C)O)O
  CACTVS 3.385: COC1=CC(=O)N(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12
  CACTVS 3.385: COC1=CC(=O)N(C)c2c(OC[CH](O)C(C)(C)O)cccc12
  OpenEye OEToolkits 2.0.7: CC(C)(C(COc1cccc2c1N(C(=O)C=C2OC)C)O)O
• Formula: C16 H21 N O5
• Name: foliosidine ;
  4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one
• ChEMBL: CHEMBL1370598
• ZINC: ZINC000000035532
• PDB chain: 7poq Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7poq Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): Y221 I223 L225 Y265 A293 Y296 Y301
• Binding residue (residue number reindexed from 1): Y168 I170 L172 Y212 A240 Y243 Y248
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008237 metallopeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:7poq, PDBe:7poq, PDBj:7poq
• PDBsum: 7poq
• PubMed: 36173175
• UniProt: O86049