Structure of PDB 7pol Chain A Binding Site BS02

Receptor Information

>7pol Chain A (length=339) Species: 817 (Bacteroides fragilis)

VTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKI
QLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMN
EIAEFYAAPFKKTRAINEKEAFECIYDSRKYPVSVKINVDKAKKILNLPE
CDYINPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGLKRYV
NLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLIRWGT
WDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHILGANH
ADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD

Ligand information

• Ligand ID: 7X9
• InChI: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1
• InChIKey: DPSPPJIUMHPXMA-SSDOTTSWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H]1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F
  CACTVS 3.385: C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
  OpenEye OEToolkits 2.0.7: CC1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F
  CACTVS 3.385: C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
• Formula: C14 H12 F N O3
• Name: (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
• ChEMBL: CHEMBL1572972
• ZINC: ZINC000000156820
• PDB chain: 7pol Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7pol Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): L225 Y265 K292 A293 Y296
• Binding residue (residue number reindexed from 1): L167 Y207 K234 A235 Y238
• 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:7pol, PDBe:7pol, PDBj:7pol
• PDBsum: 7pol
• PubMed: 36173175
• UniProt: O86049